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Crystal structure of calcium zirconium diorthophosphate, CaZr(PO4)2

Published online by Cambridge University Press:  05 March 2012

Koichiro Fukuda  and
Kazuko Fukutani
Koichiro Fukuda
Affiliation:
Department of Materials Science and Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Kazuko Fukutani
Affiliation:
Department of Materials Science and Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
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Abstract

The crystal structure of CaZr(PO4)2 was determined from conventional X-ray powder diffraction data using direct methods, and it was further refined by the Rietveld method. The structure was orthorhombic (space group P212121, Z=4) with a=1.448 76(4), b=0.672 13(1), c=0.623 47(2) nm, and V=0.607 10(3) nm3. Final reliability indices were Rwp=6.49%, RB=2.43%, and S=1.32. The Ca atom is sevenfold coordinated, and the Ca atom and surrounding oxygen atoms form a distorted capped octahedron with a mean Ca–O distance of 0.243 nm. The ZrO7 coordination polyhedron is a distorted pentagonal bipyramid with a mean Zr–O distance of 0.216 nm. CaO7, ZrO7, and PO4 polyhedra share edges to form infinite chains with the composition [CaO3ZrO3P2O8]12− along the [010]. Individual chains are linked together, forming a two-dimensional sheet parallel to (100). These sheets are stacked in the [100] direction to form a three-dimensional structure.

Type
Technical Articles
Information
Powder Diffraction , Volume 18 , Issue 4 , December 2003 , pp. 296 - 300
Copyright
Copyright © Cambridge University Press 2003

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References

Altomare, A., Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., and Rizzi, R. (1999). “EXPO: A Program for Full Powder Pattern Decomposition and Crystal Structure Solution,” J. Appl. Crystallogr. JACGAR 32, 339–340. acr, JACGAR CrossRefGoogle Scholar
Balic-Zunic, T., and Vickovic, I. (1996). “IVTON-Program for the Calculation of Geometrical Aspects of Crystal Structures and Some Crystal Chemical Applications,” Acta Crystallogr. ACCRA9 29, 305–306. acc, ACCRA9 Google Scholar
Bettinali, C., La Ginestra, A., and Valigi, M. (1962). “Calcium Zirconium Phosphate-Preparation and Crystallographic Characteristics,” Lincei, Classe Sci. Fis. Mat. Nat. ZZZZZZ 33, 472–476.Google Scholar
Boudin, S., Grandin, A., Borel, M. M., Leclaire, A., and Raveau, B. (1993). “Redetermination of the β-Ca2P2O7 Structure,” Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE C49, 2062–2064. acg, ACSCEE CrossRefGoogle Scholar
Brese, N. E., and O’Keeffe, M. (1991). “Bond-Valence Parameters for Solids,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK B47, 192–197. acl, ASBSDK CrossRefGoogle Scholar
Brown, I. D., and Altermatt, D. (1985). “Bond-Valence Parameters Obtained from a Systematic Analysis of the Inorganic Crystal Structure Database,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK B41, 244–247. acl, ASBSDK CrossRefGoogle Scholar
Cruickshank, D. W. J. (1964). “Refinements of Structures Containing Bonds between Si, P, S, or Cl and O or N. I. NaPO3NH3,” Acta Crystallogr. ACCRA9 17, 671–672. acc, ACCRA9 CrossRefGoogle Scholar
de Wolff, P. M. (1968). “A Simplified Criterion for the Reliability of a Powder Pattern Indexing,” J. Appl. Crystallogr. JACGAR 1, 108–113. acr, JACGAR CrossRefGoogle Scholar
Dong, C. (1999). “PowderX: Windows-95-based Program for Powder X-ray Diffraction Data Processing,” J. Appl. Crystallogr. JACGAR 32, 838. acr, JACGAR CrossRefGoogle Scholar
Gebert, W., and Tillmanns, E. (1975). “Crystal Structure of Dizirconium Diorthophosphate,” Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR B31, 1768–1770. acb, ACBCAR CrossRefGoogle Scholar
Hubbard, C. R. (1983). “Certification of Si Powder Diffraction Standard Reference Material 640a,” J. Appl. Crystallogr. JACGAR 16, 285–288. acr, JACGAR CrossRefGoogle Scholar
Izumi, F. (1993). “Rietveld Analysis Programs RIETAN and PREMOS and Special Applications,” in The Rietveld Method, edited by R. A. Young (Oxford University Press, Oxford, UK), pp. 236–253.Google Scholar
Kinoshita, M., and Inoue, M. (1980). “Study on the Reaction of Zirconium Diphosphate with Alkaline Earth Metal Oxide and its Product. II. The Reaction of Zirconium Diphosphate with Calcium Carbonate,” Nippon Kagaku Kaishi NKAKB8 8, 1219–1223. nkk, NKAKB8 CrossRefGoogle Scholar
Makovicky, E., and Balic-Zunic, T. (1998). “New Measure of Distortion for Coordination Polyhedra,” Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK B54, 766–773. acl, ASBSDK CrossRefGoogle Scholar
Paques-Ledent, M. Th. (1977). “AIIBIV(XO4)2 Phosphates and Arsenates with Yavapaiite Structure I: Isostructural Relationship and Vibrational Study,” J. Inorg. Nucl. Chem. JINCAO 39, 11–17. jin, JINCAO CrossRefGoogle Scholar
Pawley, G. S. (1981). “Unit-cell Refinement from Powder Diffraction Scans,” J. Appl. Crystallogr. JACGAR 14, 357–361. acr, JACGAR CrossRefGoogle Scholar
PDF, Powder Diffraction File (1998). Produced by ICDD, Newtown Square, 12 Campus Blvd., Newtown Square, PA 19073-3273.Google Scholar
Shannon, R. D. (1976). “Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides,” Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN A32, 751–767. aca, ACACBN CrossRefGoogle Scholar
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. JACGAR 12, 60–65. acr, JACGAR CrossRefGoogle Scholar
Toraya, H. (1986). “Whole-Powder-Pattern Fitting Without Reference to a Structural Model: Application to X-ray Powder Diffractometer Data,” J. Appl. Crystallogr. JACGAR 19, 440–447. acr, JACGAR CrossRefGoogle Scholar
Toraya, H. (1990). “Array-Type Universal Profile Function for Powder Pattern Fitting,” J. Appl. Crystallogr. JACGAR 23, 485–491. acr, JACGAR CrossRefGoogle Scholar
Watanabe, M., Kokubo, T., and Maeda, M. (1996). “Structure Analysis and Thermal Property of Thermal Products in CaO–ZrO2–P2O5 System,” Phosphorus Res. Bull. ZZZZZZ 6, 321–326.CrossRefGoogle Scholar
Werner, P. E., Eriksson, L., and Westdahl, M. (1985). “TREOR, A Semi-Exhaustive Trial-and-Error Powder Indexing Program for All Symmetries,” J. Appl. Crystallogr. JACGAR 18, 367–370. acr, JACGAR CrossRefGoogle Scholar
Young, R. A. (1993). “Introduction to the Rietveld Method,” in The Rietveld Method, edited R. A. Young (Oxford University Press, Oxford, UK), pp. 1–38.Google Scholar