Materials Data on Zn2PO5 by Materials Project

Abstract

Zn2PO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–2.19 Å. In the second Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.23 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Zn atoms.