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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1742019
- Report Number(s):
- mp-1190974
- Country of Publication:
- United States
- Language:
- English
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