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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAg8S5 by Materials Project

BaAg8S5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.46 Å. There are nine inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–3.53 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.24 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.15 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–3.13 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.92 Å. In the seventh Ag1+ site, Ag1+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ag–S bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.49 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to one Ba2+ and seven Ag1+ atoms. In the fifth S2- site, S2- is bonded in a distorted pentagonal pyramidal geometry to two Ba2+ and four Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AgS)2 by Materials Project

Ba(AgS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent S2- atoms to form BaS6 octahedra that share corners with twelve equivalent AgS4 tetrahedra, edges with six equivalent BaS6 octahedra, and edges with six equivalent AgS4 tetrahedra. All Ba–S bond lengths are 3.16 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with six equivalent BaS6 octahedra, corners with six equivalent AgS4 tetrahedra, edges with three equivalent BaS6 octahedra, and edges with three equivalent AgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are one shorter (2.69 Å) and three longer (2.70 Å) Ag–S bond lengths. S2- is bonded to three equivalent Ba2+ and four equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SBa3Ag4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ag8S7 by Materials Project

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.

36 MATERIALS SCIENCE↗