Materials Data on Ba3As2S8O7 by Materials Project

Abstract

Ba3As2S8O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five S+0.25- and five O2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.57 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four S+0.25- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.67 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six S+0.25- and three O2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.58 Å. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.25- atoms. There are a spread of As–S bond distances ranging from 2.15–2.31 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four S+0.25- atoms. There are a spread of As–S bond distances ranging from 2.15–2.45 Å. There are eight inequivalent S+0.25- sites. In the first S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the second S+0.25- site, S+0.25- is bonded in a single-bond geometry to one S+0.25- and one O2- atom. The S–S bond length is 2.03 Å. The S–O bond length is 1.54 Å. In the third S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourth S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to one Ba2+, one As5+, one S+0.25-, and one O2- atom. The S–O bond length is 3.22 Å. In the fifth S+0.25- site, S+0.25- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the sixth S+0.25- site, S+0.25- is bonded in a 7-coordinate geometry to three Ba2+, one As5+, and three O2- atoms. There are a spread of S–O bond distances ranging from 2.72–3.26 Å. In the seventh S+0.25- site, S+0.25- is bonded in a distorted single-bond geometry to one As5+ and one O2- atom. The S–O bond length is 1.56 Å. In the eighth S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one S+0.25-, and two O2- atoms. There is one shorter (1.36 Å) and one longer (1.39 Å) O–O bond length. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and two S+0.25- atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one S+0.25- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one S+0.25-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one S+0.25-, and one O2- atom.