Materials Data on BaV2P4O17 by Materials Project

Abstract

BaV2P4O17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.38 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.94 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.97 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, 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 single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ba atom.