Materials Data on Zr(PO4)2 by Materials Project

Abstract

Zr(PO4)2 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.12 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom.