Abstract
The crystal structure of CaZr(PO4)2 was determined from conventional X-ray powder diffraction data using direct method, and it was further refined by the Rietveld method. The Ca atom is seven-fold coordinated, and 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. The 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.
