Materials Data on CaZr(PO4)2 by Materials Project

Abstract

CaZr(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO7 pentagonal bipyramids and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom.