Materials Data on Ba2BeS(OF)4 by Materials Project

Abstract

Ba2BeS(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.04 Å. There are a spread of Ba–F bond distances ranging from 2.70–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.03 Å. There are a spread of Ba–F bond distances ranging from 2.70–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.00 Å. There are a spread of Ba–F bond distances ranging from 2.58–2.81 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.00 Å. There are a spread of Ba–F bond distances ranging from 2.58–2.82 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) Be–F bond length. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.54–1.57 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.67 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one S6+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one O2-, and two F1- atoms. There are one shorter (2.59 Å) and one longer (2.85 Å) O–F bond lengths. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one O2-, and two F1- atoms. The O–O bond length is 1.46 Å. There are one shorter (2.58 Å) and one longer (2.85 Å) O–F bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one S6+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Be2+, and one O2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Be2+, and one O2- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one Be2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one Be2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Be2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Be2+, and one O2- atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Be2+, and one O2- atom.