Materials Data on Ba3Sr4B3O9F5 by Materials Project

Abstract

Ba3Sr4(BO3)3F5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.97 Å. There are one shorter (2.77 Å) and two longer (3.20 Å) Ba–F bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to six equivalent O2- and four F1- atoms. All Sr–O bond lengths are 2.89 Å. There are three shorter (2.43 Å) and one longer (2.49 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. There are a spread of Sr–F bond distances ranging from 2.43–2.55 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, two equivalent Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, three Sr2+, and one B3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the second F1- site, F1- is bonded in a tetrahedral geometry to four Sr2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Sr2+ atoms.