Materials Data on MgBPO6 by Materials Project

Abstract

MgBPO6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of B–O bond distances ranging from 1.42–1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom.