Materials Data on SrB2F8 by Materials Project

Abstract

SrB2F8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.57 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.41 Å) and two longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one B3+ atom.