Materials Data on GaB2(PO6)2 by Materials Project

Abstract

GaB2(PO6)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two GaB2(PO6)2 sheets oriented in the (1, 0, 0) direction. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.01 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. 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 two equivalent GaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.