Materials Data on CsV2P3O14 by Materials Project
CsV2P3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.65 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.59–2.46 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.22 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one V, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one V, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs, one V, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one V, and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to two equivalent Cs and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Cs, one V, and one P atom.