Materials Data on BaV2O7 by Materials Project
BaV2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the second V site, V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the second O site, O is bonded in a single-bond geometry to one Ba atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one V atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one V atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one V atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one V atom.