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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Si(Ag4S3)2 by Materials Project

Ag8SiS6 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 distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.55 Å. In the second 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 2.59–2.96 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.64–2.74 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 2.48–3.09 Å. In the sixth 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 2.56–2.64 Å. In the seventh 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 2.57–2.96 Å. In the eighth 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 2.51–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAg2S3 by Materials Project

Ag2SiS3 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.59–2.80 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with five equivalent SiS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.54–3.03 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with five equivalent AgS4 trigonal pyramids and an edgeedge with one SiS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.19 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Si4+ atom to form distorted corner-sharing SSiAg3 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Ag10S11 by Materials Project

Ag10Si3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten 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 2.57–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (3.11 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with four SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.68 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four SiS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of Ag–S bond distances ranging from 2.54–2.68 Å. In the fifth 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 2.55–2.74 Å. In the sixth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share a cornercorner with one AgS4 tetrahedra and corners with four SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.77 Å. In the seventh 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 2.58–3.07 Å. In the eighth 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 2.53–2.78 Å. In the ninth 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 2.53–2.75 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.82 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three AgS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Si–S bond distances ranging from 2.14–2.18 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with three AgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.20 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, corners with two AgS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of Si–S bond distances ranging from 2.13–2.18 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and two Si4+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗