DOI: 10.17188/1742503
title: Materials Data on Ba4Se4S16O31 by Materials Project

description: Ba2S4O15(BaS2O8)2(Se)4(S)8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; one Ba2S4O15 sheet oriented in the (0, 0, 1) direction; and one BaS2O8 sheet oriented in the (0, 0, 1) direction. In the Ba2S4O15 sheet, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.96 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the BaS2O8 sheet, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.96 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.