10.17188/1270323
None Available
Materials Data on In2Si(AgS3)2 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
In2Si(AgS3)2
Ag-In-S-Si
The Materials Project
2020
en
Ag2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc 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 2.59–2.75 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 2.58–2.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom.