Materials Data on Ba2Ag8S7 by Materials Project

Abstract

Ba2Ag8S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.39 Å. There are five inequivalent Ag+1.25+ sites. In the first Ag+1.25+ site, Ag+1.25+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.63 Å. In the second Ag+1.25+ site, Ag+1.25+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–3.21 Å. In the third Ag+1.25+ site, Ag+1.25+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.24 Å. In the fourth Ag+1.25+ site, Ag+1.25+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.34 Å. In the fifth Ag+1.25+ site, Ag+1.25+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.35 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag+1.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Ag+1.25+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent Ba2+, two equivalent Ag+1.25+, and one S2- atom. The S–S bond length is 2.16 Å. In the fourth S2- site, S2- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four Ag+1.25+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three Ag+1.25+ atoms.