Materials Data on Mg(PO5)2 by Materials Project

Abstract

Mg(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.63 Å) Mg–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of P–O bond distances ranging from 1.49–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.58 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a linear geometry to one Mg and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two O atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom.