Materials Data on Ba5B4(O5F)2 by Materials Project

Abstract

Ba5B4(O5F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.13 Å. Both Ba–F bond lengths are 2.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. There are one shorter (2.67 Å) and one longer (2.73 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. The Ba–F bond length is 2.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.46 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to five Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.