Skip to main content
×
Home
    • Aa
    • Aa

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

  • Koichiro Fukuda (a1) and Kazuko Fukutani (a1)
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.

Copyright
Linked references
Hide All

This list contains references from the content that can be linked to their source. For a full set of references and notes please see the PDF or HTML where available.

D. W. J. Cruickshank (1964). “Refinements of Structures Containing Bonds between Si, P, S, or Cl and O or N. I. NaPO3NH3,Acta Crystallogr. ACCRA9 17, 671672. acc, ACCRA9 0365-110X

P. M. de Wolff (1968). “A Simplified Criterion for the Reliability of a Powder Pattern Indexing,” J. Appl. Crystallogr. JACGAR 1, 108113. acr, JACGAR 0021-8898

M. Th. Paques-Ledent (1977). “AIIBIV(XO4)2 Phosphates and Arsenates with Yavapaiite Structure I: Isostructural Relationship and Vibrational Study,” J. Inorg. Nucl. Chem. JINCAO 39, 1117. jin, JINCAO 0022-1902

G. S. Smith , and R. L. Snyder (1979). “FN: A Criterion for Rating Powder Diffraction Patterns and Evaluating the Reliability of Powder-Pattern Indexing,” J. Appl. Crystallogr. JACGAR 12, 6065. acr, JACGAR 0021-8898

G. S. Pawley (1981). “Unit-cell Refinement from Powder Diffraction Scans,” J. Appl. Crystallogr. JACGAR 14, 357361. acr, JACGAR 0021-8898

C. R. Hubbard (1983). “Certification of Si Powder Diffraction Standard Reference Material 640a,” J. Appl. Crystallogr. JACGAR 16, 285288. acr, JACGAR 0021-8898

P. E. Werner , L. Eriksson , and M. Westdahl (1985). “TREOR, A Semi-Exhaustive Trial-and-Error Powder Indexing Program for All Symmetries,” J. Appl. Crystallogr. JACGAR 18, 367370. acr, JACGAR 0021-8898

H. Toraya (1986). “Whole-Powder-Pattern Fitting Without Reference to a Structural Model: Application to X-ray Powder Diffractometer Data,” J. Appl. Crystallogr. JACGAR 19, 440447. acr, JACGAR 0021-8898

H. Toraya (1990). “Array-Type Universal Profile Function for Powder Pattern Fitting,” J. Appl. Crystallogr. JACGAR 23, 485491. acr, JACGAR 0021-8898

M. Watanabe , T. Kokubo , and M. Maeda (1996). “Structure Analysis and Thermal Property of Thermal Products in CaO–ZrO2–P2O5 System,” Phosphorus Res. Bull. ZZZZZZ 6, 321326.

C. Dong (1999). “PowderX: Windows-95-based Program for Powder X-ray Diffraction Data Processing,” J. Appl. Crystallogr. JACGAR 32, 838. acr, JACGAR 0021-8898

A. Altomare , M. C. Burla , M. Camalli , B. Carrozzini , G. L. Cascarano , C. Giacovazzo , A. Guagliardi , A. G. G. Moliterni , G. Polidori , and R. Rizzi (1999). “EXPO: A Program for Full Powder Pattern Decomposition and Crystal Structure Solution,” J. Appl. Crystallogr. JACGAR 32, 339340. acr, JACGAR 0021-8898

Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

Powder Diffraction
  • ISSN: 0885-7156
  • EISSN: 1945-7413
  • URL: /core/journals/powder-diffraction
Please enter your name
Please enter a valid email address
Who would you like to send this to? *
×

Metrics

Full text views

Total number of HTML views: 2
Total number of PDF views: 7 *
Loading metrics...

Abstract views

Total abstract views: 81 *
Loading metrics...

* Views captured on Cambridge Core between September 2016 - 23rd April 2017. This data will be updated every 24 hours.