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.