Materials Data on Zn3(PO6)2 by Materials Project

Abstract

Zn3(PO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.18 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.12 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.50 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Zn atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent P atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Zn atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent P atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.