Hostname: page-component-586b7cd67f-tf8b9 Total loading time: 0 Render date: 2024-11-23T03:59:34.287Z Has data issue: false hasContentIssue false
  • English
  • Français

Electron density distribution and crystal structure of 21R-AlON, Al7O3N5

Published online by Cambridge University Press:  31 May 2013

Toru Asaka ,
Tatsunari Kudo ,
Hiroki Banno ,
Shiro Funahashi ,
Naoto Hirosaki  and
Koichiro Fukuda
Toru Asaka
Affiliation:
Department of Materials Science and Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Tatsunari Kudo
Affiliation:
Department of Materials Science and Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Hiroki Banno
Affiliation:
Department of Materials Science and Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Shiro Funahashi
Affiliation:
Nano Ceramics Center, National Institute for Materials Science (NIMS), Ibaraki 305-0044, Japan
Naoto Hirosaki
Affiliation:
Nano Ceramics Center, National Institute for Materials Science (NIMS), Ibaraki 305-0044, Japan
Koichiro Fukuda*
Affiliation:
Department of Materials Science and Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
Get access Rights & Permissions [Opens in a new window]

Abstract

The crystal structure of Al7O3N5 was characterized by laboratory X-ray powder diffraction (CuKα1). The title compound is trigonal with a space group R3m (centrosymmetric). The hexagonal unit-cell dimensions (Z = 3) are a = 0.305 06(1) nm, c = 5.7216(1) nm, and V = 0.461 11(2) nm3. The initial structural model was derived by the charge-flipping method and refined by the Rietveld method. The final structural model showed the positional disordering of two of the four Al sites. The maximum-entropy method-based pattern fitting method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The disordered crystal structure was successfully described by overlapping five types of domains with ordered atom arrangements. The distribution of atomic positions in one of the five types of domains can be achieved in the space group R3m. The atom arrangements in the four other domains are non-centrosymmetric with the space group R3m. Two of the four types of domains are related by a pseudo-symmetrical inversion, and the two remaining domains also have each other in the inversion pseudo-symmetry.

Keywords

aluminum oxynitridesX-ray powder diffractionRietveld methodmaximum entropy methodelectron density distributionsdomain structures
Type
Technical Articles
Information
Powder Diffraction , Volume 28 , Issue 3 , September 2013 , pp. 171 - 177
Copyright
Copyright © International Centre for Diffraction Data 2013 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Bartram, S. F. and Slack, G. A. (1979). “Al10N8O3 and Al9N7O3, two new repeated-layer structures in the AlN–Al2O3 system,” Acta Crystallogr. B35, 2281–2283.CrossRefGoogle Scholar
Brindley, G. W. (1949). “Quantitative X-ray analysis of crystalline substances or phases in their mixtures,” Bull. Soc. Chim. France D59–D63.Google Scholar
Gelato, L. M. and Parthé, E. (1987). “STRUCTURE TIDY – A computer program to standardize crystal structure data”, J. Appl. Crystallogr. 20, 139–143.CrossRefGoogle Scholar
Inuzuka, H., Kaga, M., Urushihara, D., Nakano, H., Asaka, T., and Fukuda, K. (2010). “Synthesis and structural characterization of a new aluminum oxycarbonitride, Al5(O, C, N)4,” J. Solid State Chem. 183, 2570–2575.CrossRefGoogle Scholar
Iwata, T., Kaga, M., Nakano, H., and Fukuda, K. (2009). “First discovery and structural characterization of a new compound in Al–Si–O–C system,” J. Solid State Chem. 182, 2252–2260.CrossRefGoogle Scholar
Izumi, F. (2004). “Beyond the ability of Rietveld analysis: MEM-based pattern fitting”, Solid State Ionics 172, 1–6.CrossRefGoogle Scholar
Izumi, F. and Momma, K. (2007). “Three-dimensional visualization in powder diffraction”, Solid State Phenom. 130, 15–20.CrossRefGoogle Scholar
Izumi, F. and Momma, K. (2011). “Three-dimensional visualization of electron- and nuclear-density distributions in inorganic materials by MEM-based technology,” IOP Conf. Ser.: Mater. Sci. Eng. 18, 022001.CrossRefGoogle Scholar
Izumi, F., Kumazawa, S., Ikeda, T., Hu, W.-Z., Yamamoto, A., and Oikawa, K. (2001). “MEM-based structure-refinement system REMEDY and its applications,” Mater. Sci. Forum 378–381, 59–64.CrossRefGoogle Scholar
Jack, K. H. (1978). “The sialons,” Mat. Res. Bull. 13, 1327–1333.CrossRefGoogle Scholar
Kaga, M., Iwata, T., Nakano, H., and Fukuda, K. (2010a). “Synthesis and structural characterization of Al4SiC4-homeotypic aluminum silicon oxycarbide, [Al4.4Si0.6][O1.0C2.0]C,” J. Solid State Chem. 183, 636–642.CrossRefGoogle Scholar
Kaga, M., Urushihara, D., Iwata, T., Sugiura, K., Nakano, H., and Fukuda, K. (2010b). “Synthesis and structural characterization of Al4Si2C5-homeotypic aluminum silicon oxycarbide, (Al6−xSix)(OyC5−y) (x~0.8 and y~1.6),” J. Solid State Chem. 183, 2183–2189.CrossRefGoogle Scholar
Lejus, A. M. (1964). “Formation at high temperature of nonstoichiometric spinel and of derived phases in several oxide systems based on alumina and in the system alumina-aluminum nitride,” Rev. Int. Hautes Temp. Refract. 1, 53–95.Google Scholar
Michel, D. (1972). “Contribution to the study of defects ordering phenomena in single crystals of alumina and zirconia based refractories,” Rev. Int. Hautes Temp. Refract. 9, 225–241.Google Scholar
Momma, K. and Izumi, F. (2008). “VESTA: A three-dimensional visualization system for electronic and structural analysis,” J. Appl. Crystallogr. 41, 653–658.CrossRefGoogle Scholar
Oszlányi, G. and Süto, (2004). “Ab initio structure solution by charge flipping,” Acta Crystallogr. A60, 134–141.CrossRefGoogle Scholar
Palatinus, L. and Chapuis, G. (2007). “SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions,” J. Appl. Crystallogr. 40, 786–790.CrossRefGoogle Scholar
Parthé, E. (1964). Crystal Chemistry of Tetrahedral Structures (Gordon and Breach, New York).Google Scholar
Parthé, E. and Gelato, L. M. (1984). “The standardization of inorganic crystal-structure data,” Acta Crystallogr. A10, 169–183.CrossRefGoogle Scholar
Pawley, G. S. (1981). “Unit-cell refinement from powder diffraction scans”, J. Appl. Crystallogr. 14, 357–361.CrossRefGoogle Scholar
Rietveld, H. M. (1967). “Line profiles of neutron powder-diffraction peaks for structure refinement,” Acta Crystallogr. 22, 151–152.CrossRefGoogle Scholar
Sakai, T. (1978). “Hot-pressing of the AlN-Al2O3 system,” J. Ceram. Soc. Jpn (Yogyo-Kyokai-shi) 86, 125–130.Google Scholar
Shannon, R. D. (1976). “Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides,” Acta Crystallogr. A32, 751–767.CrossRefGoogle Scholar
Tabary, P. and Servant, C. (1998). “Thermodynamic reassessment of the AlN–Al2O3 system,” Calphad 22, 179–201.CrossRefGoogle Scholar
Tabary, P. and Servant, C. (1999a). “Crystalline and microstructure study of the AlN–Al2O3 section in the Al–N–O system. I. Polytypes and γ-AlON spinel phase,” J. Appl. Crystallogr. 32, 241–252.CrossRefGoogle Scholar
Tabary, P. and Servant, C. (1999b). “Crystalline and microstructure study of the AlN–Al2O3 section in the Al–N–O system. II. φ′- and δ-AlON spinel phases,” J. Appl. Crystallogr. 32, 253–272.CrossRefGoogle Scholar
Takata, M., Nishibori, E., and Sakata, M. (2001). “Charge density studies utilizing powder diffraction and MEM. Exploring of high T c superconductors, C60 superconductors and manganites,” Z. Kristallogr. 216, 71–86.CrossRefGoogle Scholar
Toraya, H. (1990). “Array-type universal profile function for powder pattern fitting,” J. Appl. Crystallogr. 23, 485–491.CrossRefGoogle Scholar
Urushihara, D., Kaga, M., Asaka, T., Nakano, H., and Fukuda, K. (2011). “Synthesis and structural characterization of Al7C3N3-homeotypic aluminum silicon oxycarbonitride, (Al7−xSix)(OyCzN6−y−z) (x~1.2, y~1.0 and z~3.5),” J. Solid State Chem. 184, 2278–2284.CrossRefGoogle Scholar
Young, R. A. (1993). “Introduction to the Rietveld method,” in The Rietveld Method, edited by Young, R. A., (Oxford University Press, Oxford, UK), pp. 1–38.CrossRefGoogle Scholar