MANUSCRIPT PREPARATION
See ICDD's Notes for Authors for information on the scope, categories, manuscript preparation and submission to Powder Diffraction.
Manuscripts must be written in English and will be published in English. Authors are expected to follow conventional writing, notation, and illustration style as prescribed in these notes. It is suggested that authors also examine the style of the appropriate article type as presented in a recent issue of Powder Diffraction and the CUP style guide located at:
https://www.icdd.com/pdj-autho...
Abbreviations, symbols, and units should correspond with suggestions in these notes and examples of previous articles. It is strongly suggested that authors have a co-author or colleague not primarly responsible for the writing to review the manuscript before submission.
A. Text of paper
1. Abstract
An abstract must accompany all articles. The abstract should be double-spaced on the first page, separate from the rest of the manuscript. An abstract is a self-contained, brief summary of a paper. It is used to communicate complex research and findings efficiently. Because online search databases contain abstracts only, it is vital to write a complete, but concise, description of your work to encourage others into obtaining a copy of the full paper. The decision to read the entire paper is often predicated on what the reader finds in the abstract.
An abstract is the most widely read portion of the paper; a well written abstract is often an indication that the entire paper meets the criteria and standards of a good scientific report.
Write the abstract after you have finished writing the entire paper, not before. One paragraph maximum or even two or three sentences are optimum lengths. However, the length depends upon the complexity of the subject matter. Fewer than 200 words are usually sufficient. Short papers like rapid communications, laboratory notes, and letters to the editor may have onesentence abstracts, in which case the sole sentence would be the purpose of the paper.
The reader is looking for the purpose of the experiment, the plan, the most important findings, and conclusion, but the abstract must avoid anything not confirmed in the paper.
The first sentence must state what you did in your experiment or the purpose of the paper; it must not be an introduction to a subject or a problem (as it does not tell the reader what was done or accomplished in your experiment); example of an appropriate first sentence: “Time resolved synchrotron powder diffraction was used to follow the thermal transformation of cement-asbestos.” The next sentences should give the principal results. Background information relating to why the study was done may be included; otherwise such information belongs in the introduction section. Experimental details, including instrumentation and parameters, should be in the experimental section of the paper. Because an abstract must stand alone from the rest of the paper, do not refer to equations, figures, tables, or cited sources. It is, however, the correct place to use abbreviations used later in the body of the paper.
2. Key words
Include a set of no note than six key words/terms below the abstract (on same page); not required for letters to the editor, erratum, contributions to international reports or to the calendar. Select the terms carefully as these will help researchers and readers locate your article during bibliographic searching and indexing. All words in the list should be lowercase (except proper names and chemical formulas) and separated by commas.
3. General format
The rest of the paper should include the usual sections appropriate for such a paper, including, but not limited to, an introduction, experimental, results and discussion, and conclusion section. Sections must be numbered as shown in Figure 1. Shorter papers like rapid communications, laboratory notes, and letters to the editor may not have sections. Other notes about section headings are as follows:
References and footnotes are not allowed in headings
Rename any headers named CONCLUSIONS to CONCLUSION
If acknowledging only one person or place the heading is left singular (ACKNOWLEDGMENT); if acknowledging more than one, it should be plural (ACKNOWLEDGMENTS)
Do not number the acknowledgment(s) heading
Double space the text and number the sections as seen in this document.
Use 12-point size Times or Times New Roman font; if special symbols or Greek letters are used, avoid using nonstandard fonts as this may lead to errors in transmission and conversion.
4. Style
Proper style according to the points below and the examples in Table I should be used. Be consistent throughout the paper. For more information please refer to the Cambridge University Press Style Guide:
https://www.icdd.com/pdj-autho...
Acronyms do not need to be defined, especially common ones like XRD. It is not necessary to change appropriate text throughout to its acronym, unless such presentation is distracting (like the text is too long).
Italics are used to denote text in foreign languages, variables in equations, and to distinguish between elements and non elements. Greek letters and foreign words, including species names in Latin, should be in italics. Ab initio, in situ, in vitro, in vivo, ibid., and et al. should be in italics, but e.g., etc., i.e., viz., and vs. are not in italics. Single letter variables should be in italics (x = 50, not x = 50); hkl should be in italics. Letters in space groups should be in italics, but not numbers (P21/c). Use of letters to denote a series of elements or something other than an element should in general be in italics. This is important as some authors like to use the letter B to denote something other than boron. Letters A, M, and R are also frequently used to denote a series of elements (note that these letters are not assigned in the periodic table). For example, consider A2BV3O11 (A = Mg, Zn and B = Ga, Fe, Cr)—letter A is not an assigned letter in the periodic table and letter B does not refer to boron. CuK is written as such because letter K does not refer to potassium and is a Greek letter.
Figure and table should be spelled out, but not Equation (Eq.). Space group should not be abbreviated SG.
Figure 1. Levels of section headings.
Pay special attention to the presentation of units of measure. These, if preceded by a number, should be abbreviated. There should be a space between the number and units (10 mm, not 10mm), except for the percent sign (22%) and degrees sign without Celsius of Fahrenheit (84°). Do not repeat the units if only a word separates two numbers of the same unit (10 and 14 mm, not 10 mm and 14 mm). Variables and their units in table column headings or figure axis labels should be written like x (%), not x/%.
A hyphen/minus (-) or en dash (–) should not be used to denote a range in running text; for example use between x and y, not between x–y; use from x to y, not from x–y; using an en dash is acceptable for dates, to denote a range of figures, tables, or equations, or when space is an issue like in table columns. Note that when a dash is to be used to denote a range, use en dash (–) not hyphen/minus (-).
TABLE I. Examples of style errors corrected.
Not acceptable / Acceptable
Homo sapiens Homo sapiens
Fm3 / Fm3
Iobs / Iobs
Biso / Biso
Rp / Rp
NdMMgMn2O6 (M=Li,Na,K,Cs) / NdMMgMn2O6 (M=Li,Na,K,Cs)
CuK / Cu K
Fig. 1a / Figure 1(a)
Figures 1a, b / Figures 1(a) and 1(b)
Table 1 / Table I
S.G. / space group
60 hours / 60 h
600°C / 600 °C
3GPa / 3 GPa
22 % / 22%
84 ° / 84°
14.842(4)Å / 14.842(4) Å
V/Å3 / V (Å3)
Melting point/°C / Melting point (°C)
between 2-6 mm / between 2 and 6 mm
from 8°C-10°C / from 8 to 10 °C
Equations 2-5 Eqs. (2)–(5)
(see Eq. (2)) / [see Eq. (2)]
The exact symbol or special character must be used—correct any substitutions. For example, authors will commonly superscript small letter o to mimic the degrees symbol. This is unacceptable—the real degrees symbol must be used. See Table II for examples. Since it is difficult to see the difference in many cases, it’s suggested that anytime you come across a special character, insert the proper symbol as if the original were incorrect.
TABLE II. Misuse of simple characters as substitution for special characters corrected.
Not acceptable / Acceptable
oC [using superscript letter o for degrees] / °C
um [substituting letter u for Greek letter mu] / μm
x [using letter x for multiplication or dimensions] / ×
< [underlining < for less-than or equal to]
e [using small letter e without the acute] é
5. Mathematics
Mathematical expressions introduced in your paper must be on a separate line and numbered:
[Equation] (1)
[Equation in appendix] (A1)
Do not use mathematical derivations when they are easily located elsewhere in the literature, but merely cite the appropriate reference(s).
6. Acknowledgement(s)
If you wish to acknowledge specific people, state their affiliation. Do not just state their name; an affiliation will help identify the acknowledged if unknown to the reader. Do not acknowledge reviewers or the staff of this journal. Place the acknowledgements section after the running text but before the references, and do not number the section with a Roman numeral.
7. Competing interests
All authors must include a competing interest declaration in their manuscript. This declaration will be subject to editorial review and may be published in the article. Competing interests are situations that could be perceived to exert an undue influence on the content or publication of an author’s work. They may include, but are not limited to, financial, professional, contractual or personal relationships or situations. If the manuscript has multiple authors, the author submitting must include competing interest declarations relevant to all contributing authors.
Example wording for a declaration is as follows: “Competing interests: Author A is employed at company B. Author C owns shares in company D, is on the Board of company E and is a member of organisation F. Author G has received grants from company H.” If no competing interests exist, the declaration should state “Competing interests: The author(s) declare none”.
B. References
Use the Chicago Manual of Style format for listing references in text and in the reference list.
References must be cited in text using the author’s last name and year of publication (do not number the references). For example, a reference with one author would be cited in text like this: (de Wolff, 1968); with two authors: (Smith and Snyder, 1979); with three or more authors: (McMurdie et al., 1986). Use a semicolon (;) to separate multiple references in the same sentence: (de Wolff, 1968; Smith and Snyder, 1979; McMurdie et al., 1986). If you mention the authors name as part of the sentence, then only the year is in parenthesis: McMurdie et al. (1986).
In referring to two or more of the same author’s works published in the same year, distinguish between them in text and in the references list with a lowercase letter after the year (2000a, 2000b, 2000c…). This is important so the reader knows exactly which citation is being referenced. Be sure that the text references correlate correctly to the reference list.
References must include the names of all authors, the title of any journal or book article and must be listed alphabetically by the last name of the first author in a separate section at the end of the text. The order of presentation generally should be author(s)’ last names, including the initials of given names, year of publication, article title, journal, volume, inclusive pages, and DOI if applicable. Examples of citations follow.
Please contact the managing editor, Nicole M. Ernst Boris at [email protected] for any questions.
1. Journal article
Cheary, R. W., and A. A. Coelho. 1998. “Axial Divergence in a Conventional X-Ray Powder
Diffractometer. I. Theoretical Foundations.” Journal of Applied Crystallography 31 (6):
851–61. doi:10.1107/S0021889898006876.
Ginell, K. M., C. Horn, R. B. Von Dreele, and B. H. Toby. “Materials for Learning Use of GSAS-II.”
Powder Diffraction 34, no. 2 (2019): 184-88. doi:10.1017/S0885715619000241
Shannon, R. D. 1976. “Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides.” Acta Crystallographica Section A 32 (5): 751–67. doi:10.1107/S0567739476001551
2. Book
Buhrke, V. E., Jenkins, R., & Smith, D. K. (Eds.) (1998). A Practical Guide for the Preparation of Specimens for X-ray Fluorescence and X-ray Diffraction Analysis. New York, NY, Wiley.
3. Selection from an anthology
Snyder, R., & Bish, D. L. (198). Quantitative Analysis by X-ray Powder Diffraction in D. L. Bish and J. E. Post (Eds.) Modern Powder Diffraction(Vol. 20, pp. 101–144). Chantilly, VA, Mineralogical Society of America.
4. Report
U.S. DEPARTMENT OF COMMERCE/National Bureau of Standards. Standard X-ray Diffraction
Patterns NBS MONOGRAPH 25-SECTION 21, 1985. Accessed June 8, 2021.
https://nvlpubs.nist.gov/nistpubs/Legacy/MONO/nbsmonograph25-21.pdf
National Institute of Standards & Technology. Standard Reference Material® 674b. X-Ray Powder Diffraction Intensity Set (Quantitative Powder Diffraction Standard), 2017. Accessed June 8, 2021. https://www-s.nist.gov/srmors/certificates/674b.pdf
5. Computer program
Coelho, A. A. (2007). TOPAS-Academic, version 4.1 (Computer Software), Coelho Software, Brisbane.
A list of notable and commonly referred to citations is located at http://www.icdd.com/resources/pdj/authors.htm. A few references also appear at the end of this document.
6. Databases and Powder Diffraction File
The format for citing a database is as follows:
First, A. A. (Year). Name of database (Database), Company Name, City, State, Country.
First, A. A. and Second, B. B. (Year). Name of database (Database), Company Name, City, State, Country.
Company as author (Year). Name of database (Database), edited by A. A. First, City, State, Country.
When referring to Powder Diffraction File (PDF) numbers please refer to the source in text as “PDF XX-XXX-XXXX (ICDD, Year)”.
To cite the PDF Data Book, follow the format for citing a book. For example, cite the Data Book issued in 2010 as follows:
ICDD (2010). Powder Diffraction File Inorganic and Organic Data Book, edited by Dr. Soorya Kabekkodu (International Centre for Diffraction Data, Newtown Square, PA USA), Set 60.
To cite the PDF relational databases, follow the format for citing a database. For example, cite the PDF-4/Organics 2011 database released in 2010 as follows:
ICDD (2010). PDF-4/Organics 2011 (Database), edited by Dr. Soorya Kabekkodu, International Centre for Diffraction Data, Newtown Square, PA, USA.
Please cite the PDF-4+ 2010 database as follows:
ICDD (2010). PDF-4+ 2010 (Database), edited by Dr. Soorya Kabekkodu, International Centre for Diffraction Data, Newtown Square, PA, USA
For questions regarding citing PDF products in Powder Diffraction, please contact the managing editor, Nicole M. Ernst Boris ([email protected]) or 610-325-9814.
C. Tables
Extensive numerical material should be presented in tables rather than in the body of the text. Each table should be numbered with a Roman numeral (I, II, III…) and produced at the end of the running text (after references). Each table must have a caption that makes the data in the table intelligible without reference to the text. Avoid complicated column headings. If necessary, use symbols that are explained in the caption or in the table footnotes. Place the caption above the table, and single space the table and caption (do not double space). Each table should be listed under the heading “Tables” after the references list.
D. Figures
Figures published in the journal are received electronically from the author, and integrated with the text of the article, creating completely electronic pages. Please adhere to the following guidelines when preparing your illustrations so that the files are of production quality.
Figure files must be in encapsulated postscript (EPS) or tagged image file (Tif/Tiff). No other format is acceptable, including JPEG, JPG, GIF, PDF or application files such as Corel Draw. Images embedded in word processor files cannot be accepted. Please see http://dx.sheridan.com/guidelines/digital_art.html for more information.
Create illustrations using these settings:
Line artwork
Format: tif or eps
Colour mode: black and white (also known as 1-bit)
Resolution: 1200 dpi
Combination artwork (line/tone)
Format: tif or eps
Colour mode: grayscale (also known as 8-bit)
Resolution: 800 dpi
Black and white halftone artwork
Format: tif
Colour mode: grayscale (also known as 8-bit)
Resolution: 300 dpi
Colour halftone artwork
Format: tif
Colour mode: CMYK colour
Resolution: 300 dpi
Make sure there is one figure per file. Each figure file should include all parts of the figure but without figure caption. For example, if Figure 1 contains three parts [(a), (b), (c)], then all of the parts should be combined in a single file for Figure 1. The parts should be label as such. The captions of all figures should be listed together in a separate page after the tables.
When submitting your paper, do not embed the figures with the text of the paper inside the word processor file. Upload the individual figure files as noted in the submission guide.
E. Supplemental Data
Supplemental data should be submitted via ScholarOne along with your manuscript and figure files. CUP will assign one digital object identifier (DOI) to the published article.
Supplemental material now gets deposited and linked with the DOI for the article, allowing easier access to all material by one click of the mouse. These data are also deposited with ICDD and are subject to the same copyright laws as the manuscript.
Please note that the supplemental data of the digital form of each experimental diffraction pattern used in a new-diffraction-data paper are now required to be submitted via ScholarOne along with its article and figure files. Submission of the supplemental data of each digital observed XRD pattern used in a crystal-structure article is also encouraged.
To submit supplemental data, simply choose “Supplementary Material (online publication only) when uploading those files. It is recommended to use of common file types, such as .DOC and .PDF, to provide simplistic retrieval. Once the manuscript is approved, all files are forwarded by the managing editor to CUP.
For assistance or questions regarding supplemental data, please contact the managing editor at [email protected].
For technical assistance, please use the 'Get Help Now' link on your ScholarOne Manuscripts site to submit a support case or follow this link:
http://mchelp.manuscriptcentral.com/gethelpnow/que....
VI. PROOFS
A. Process
Page proofs of articles will be sent by CUP directly to the corresponding author by e-mail.
Notification may take several weeks after the paper is received by CUP. All corrections, revisions, and additions must be communicated by a single e-mail reply. The proof should be checked with the utmost care, especially tables, equations, formulas, and symbols. Check the last page of the proof for notes and requests from CUP. Ultimate responsibility for detecting errors resides with the author. Proofs should be done in a timely manner so that there will be no production delays.
VII. NOMENCLATURE
In general, the nomenclature should conform to recommendations established by the appropriate international body. Crystallographic nomenclature should follow the recommendations of the International Union of Crystallography (IUCr). The naming of compounds should conform to the recommendations of the International Union of Pure and Applied Chemistry (IUPAC), International Union of Biochemistry (IUB), or other appropriate bodies. Mineral names should conform to the recommendations of the International Mineralogical Association (IMA). Any accepted trivial name, trademark, recommended International Non-Proprietary Name, United States Adopted Name, or British Pharmacopoeia Approved Name may be retained, but the corresponding systematic IUPAC name should always be provided. For complex organic compounds, a figure containing the structural formula of the molecule(s) is recommended. Nomenclature for X-ray emission lines is in a state of transition. For new compounds, the author should obtain the CAS (Chemical Abstract Service) number assigned to that compound.
VIII. DATA PRESENTATION AND DOCUMENTATION
For papers that include powder diffraction data, follow these guidelines.
A. Introduction
The introduction section should discuss the reasons for scientific or industrial interest in the crystalline phase(s). It should note any existing powder diffraction patterns, especially those in the PDF. A figure showing a structural formula is requested for all but the simplest organic molecules in a phase.
B. Experimental methods
1. Sample
If synthesized, describe procedure; include any specimen pre-treatment. If a mineral, give locality and any associated minerals and physical description (color, hardness, optical data, etc.).
2. Specimen preparation
Describe the procedure used for powdering the specimen (mortar and pestle grinding, filing for metals followed by annealing, etc.), and give an indication of grain size. Note the type of specimen [smear on glass slide; front-loaded pressed powder; side-drifted in Al well (McMurdie et al., 1986)].
3. Standard
Indicate whether external or internal. Give name and origin of standard. Give unit-cell parameter(s) used in calibrations to full precision. For quantitative analyses using an internal standard, give details of the amount of internal standard added and the method used to ensure total mixing of the sample with the internal standard.
4. Data collection
Include the following information:
1. Radiation and values of wavelength(s) used in angle-to-d conversions; Powder Diffraction now uses 1.5406 Å (or 0.15406 nm) for Cu K1 radiation for all purposes, except when the author makes a case for the use of an alternate value.
2. Instrument power: kV, mA.
3. Mean temperature of measurement.
4. For diffractometer data, providing the name and model of the instrument is encouraged because of the information this conveys to knowledgeable readers about instrument resolution, sensitivity, etc.
5. Theta compensating slit? If so, equivalent fixed-slit Is must be reported.
6. Filter or monochromator—diffracted beam or incident beam.
7. 2 scan range.
8. If an automated powder diffractometer was used, give step size and count time at each step, and note whether smoothing or 2 stripping was performed (it is important to report whether 2 stripping was done, because relative intensities will differ markedly from the intensities where stripping has not been done).
9. Camera data: diameter and other camera particulars; incident beam monochromator or filter; shrinkage and absorption corrections performed.
5. Data reduction
Include the following information:
1. Peak finding program, peak finding method, or both.
2. Least-squares refinement program used and other particulars on the refinement.
3. Source of initial cell (crystallographic database, single-crystal technique, etc.) or indexing program [give programs and FOMs of indexing, for example FN (Smith and Snyder, 1979) and M20 (de Wolff, 1960)].
C. Results and discussion
A figure with a complete diffraction pattern, or a selected range, is desirable in many papers, because of the information conveyed in the profiles that is lost during numerical data reduction. The ICDD is now archiving digital diffraction patterns for possible future publication as a supplement to the numerical PDF entry. With the knowledge of the instrument and data reduction given in the manuscript, the ICDD will be able to convert most file formats into archival format. In most articles, especially those for new diffraction data, a table for powder diffraction data should be included. The data columns listed in the table are: 2obs, dobs, Iobs, (hkl), 2cal, dcal, Ical and 2 (i.e., 2obs - 2cal). Values of 2obs, d obs and I obs are determined from the experimental diffraction pattern, while values of 2cal, dcal and Ical are calculated from refined unit-cell parameters and Miller indices (hkl). The Icalc column can be omitted if calculated intensities are unavailable. The submitted powder diffraction data will be checked by an editorial and database building code known as SQLAIDS. When this program indicates problems with the powder data, authors will be provided with a copy of the program output.
The angle 2 is the preferred entry to the computer database, and from it dobs will be calculated from the wavelength value given for the X-ray source. The 2 reported are the values after correction for systematic errors, providing the dobs data used in the least-squares refinement permits an additional editorial check. Note: authors should be aware of a small systematic error in some computer peak-finding programs where the doublet is not resolved. By converting to d with a single wavelength (either or 1), a systematic error is introduced. Because SQLAIDS uses only one wavelength, all peak 2 positions read as values should be converted to the 1 values corresponding to dobs in the submitted data table.
Note that this problem is eliminated when 2 stripping is performed and all angle-to-d conversions are done with a single wavelength.
Crystal data for the refined unit-cell parameters [unit-cell parameters with estimated standard errors, space group, formula units/unit cell (Z), and calculated density (x )] may be included in the abstract without repetition in the text. FN (Smith and Snyder, 1979) and/or M20 (de Wolff, 1960) should be included too.
The corundum reference intensity ratio (I/Ic) is a desirable component of a powder diffraction data article, because it is useful for semi-quantitative estimation of the amounts of phases in mixtures. The computer pattern modeling code POWD by Smith et al. (1983) provides a calculated I/Ic, which can be included for comparison to the observed value.
In the case that the powder pattern for the phase has been previously published in the literature, in the PDF, or both, a discussion of the improvements provided by the new powder pattern should be given.
Here are a few preferred terms for powder diffraction pattern papers: sample for the aliquot of the phase before grinding, specimen for the material placed in the diffractometer or camera, reflection when referring to a Bragg reflection with a specific (hkl), peak when referring to a peak in a diffraction pattern, which may consist of several overlapped, but not resolved, reflections, and unit-cell parameters instead of lattice constants or lattice parameters.
REFERENCES
McMurdie, H. F., Morris, M. C., Evans, E. H., Paretzkin, B., and Wong-Ng, W. (1986). “Methods of producing standard X-ray diffraction powder patterns,” Powder Diffr. 1(1), 40–43.
Smith, D. K., Nichols, M. C., and Zolensly, M. E. (1983). POWD10, a Fortran IV program for calculating X-ray powder diffraction patterns (Computer Software), Department of Geosciences, Pennsylvania State University, University Park, Pennsylvania.
Smith, G. S. and Snyder, R. L. (1979). “FN: A criterion for rating powder diffraction patterns and evaluating the reliability of powder-pattern indexing,” J. Appl. Crystallogr. 12, 60–65.
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern indexing,” J. Appl. Crystallogr. 1, 108–113.
ORCID
Powder Diffraction now requires that all corresponding authors identify themselves using their ORCID iD when submitting a manuscript to the journal. ORCID provides a unique identifier for researchers and, through integration in key research workflows such as manuscript submission and grant applications, provides the following benefits:
- Discoverability: ORCID increases the discoverability of your publications, by enabling smarter publisher systems and by helping readers to reliably find work that you’ve authored.
- Convenience: As more organisations use ORCID, providing your iD or using it to register for services will automatically link activities to your ORCID record, and will enable you to share this information with other systems and platforms you use, saving you re-keying information multiple times.
- Keeping track: Your ORCID record is a neat place to store and (if you choose) share validated information about your research activities and affiliations.
If you don’t already have an iD, you’ll need to create one if you decide to submit a manuscript to Powder Diffraction. You can register for one directly from your user account on Scholar One or via https://ORCID.org/register. If you already have an iD, please use this when submitting, either by linking it to your Scholar One account or supplying it during submission by using the “Associate your existing ORCID ID” button.
Last updated 6th July 2021