Materials Data on CsVGa(PO5)2 by Materials Project

Abstract

CsVGa(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.65 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 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 two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one V, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ga, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs, one Ga, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cs and one V atom.