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

Published online by Cambridge University Press:  05 March 2012

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

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
Copyright
Copyright © Cambridge University Press 2003

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