Materials Data on Mg2B(PO5)2 by Materials Project

Abstract

Mg2B(PO5)2 crystallizes in the monoclinic C2 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 MgO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg 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. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom.