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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag8SnS6 by Materials Project

Ag8SnS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.70 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.60 Å) Ag–S bond lengths. In the fourth 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 2.61–2.90 Å. In the fifth 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 2.47–2.95 Å. In the sixth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.67–2.72 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.68 Å. In the eighth 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 2.61–2.93 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.43 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5(Sn3S8)2 by Materials Project

Ag5(Sn3S8)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Ag+1.60+ sites. In the first Ag+1.60+ site, Ag+1.60+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SnS6 octahedra, edges with three AgS6 octahedra, and edges with five SnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ag–S bond distances ranging from 2.60–2.79 Å. In the second Ag+1.60+ site, Ag+1.60+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six AgS6 octahedra, an edgeedge with one AgS6 octahedra, and edges with six SnS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ag–S bond distances ranging from 2.73–2.84 Å. In the third Ag+1.60+ site, Ag+1.60+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four SnS6 octahedra, edges with two AgS6 octahedra, and edges with five SnS6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ag–S bond distances ranging from 2.59–2.77 Å. In the fourth Ag+1.60+ site, Ag+1.60+ is bonded to six S2- atoms to form AgS6 octahedra that share edges with two equivalent AgS6 octahedra and edges with six SnS6 octahedra. There are four shorter (2.64 Å) and two longer (2.70 Å) Ag–S bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with four SnS6 octahedra and edges with five AgS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four AgS6 octahedra, edges with four AgS6 octahedra, and edges with four SnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Sn–S bond distances ranging from 2.56–2.64 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with four SnS6 octahedra and edges with six AgS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Sn–S bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with three AgS6 octahedra, and edges with four SnS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are four shorter (2.57 Å) and two longer (2.69 Å) Sn–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ag+1.60+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ag+1.60+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ag+1.60+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to two Ag+1.60+ and three Sn4+ atoms to form SAg2Sn3 square pyramids that share corners with two equivalent SAg3Sn2 square pyramids and edges with two SAg2Sn3 square pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag+1.60+ and three Sn4+ atoms. In the sixth S2- site, S2- is bonded to three Ag+1.60+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SAg3Sn2 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ag+1.60+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ag+1.60+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSnS2 by Materials Project

AgSnS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.77 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.77 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Sn3+ atoms to form a mixture of corner and edge-sharing SAg2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Sn3+ atoms to form SAg4Sn2 octahedra that share corners with six equivalent SAg4Sn2 octahedra and edges with twelve SAg2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4Sn3S8 by Materials Project

Ag4Sn3S8 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ag–S bond lengths are 2.88 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SnS6 octahedra, edges with five AgS6 octahedra, and edges with five equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Ag–S bond distances ranging from 2.62–2.91 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with seven AgS6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are four shorter (2.59 Å) and two longer (2.65 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Sn4+ atoms to form SAg3Sn3 octahedra that share corners with six equivalent SAg3Sn2 square pyramids, edges with three equivalent SAg3Sn3 octahedra, and edges with nine equivalent SAg3Sn2 square pyramids. In the second S2- site, S2- is bonded to three Ag1+ and two equivalent Sn4+ atoms to form SAg3Sn2 square pyramids that share corners with two equivalent SAg3Sn3 octahedra, corners with seven equivalent SAg3Sn2 square pyramids, edges with three equivalent SAg3Sn3 octahedra, and edges with five equivalent SAg3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗