Materials Data on Ba2VP2O11 by Materials Project

Abstract

Ba2VP2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.02 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 a cornercorner with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one V atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one V, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Ba atoms.