Materials Data on Ba3V2O7F5 by Materials Project

Abstract

Ba3V2O7F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to six O and four F atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.03 Å. There are a spread of Ba–F bond distances ranging from 2.74–3.08 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to two equivalent O and four F atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–F bond distances ranging from 2.63–2.88 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to four O and six F atoms. There are two shorter (2.82 Å) and two longer (3.32 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.76–2.83 Å. V is bonded to four O and two F atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of V–O bond distances ranging from 1.67–2.18 Å. There is one shorter (1.96 Å) and one longer (2.03 Å) V–F bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ba and one V atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent V and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three Ba and one V atom. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent V atoms. In the third F site, F is bonded to four Ba atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the fourth F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.