Materials Data on Sr2V2OF10 by Materials Project

Abstract

Sr2V2OF10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.57 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.85 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.92–2.25 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of V–F bond distances ranging from 1.87–2.02 Å. O2- is bonded in a single-bond geometry to one V4+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one V4+ atom. In the second F1- site, F1- is bonded to three Sr2+ and one V4+ atom to form distorted corner-sharing FSr3V tetrahedra. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and one V4+ atom.