Materials Data on In2Ag2GeS6 by Materials Project
Ag2In2GeS6 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 2.59–2.73 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 2.59–2.76 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 GeS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.52–2.55 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 GeS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.51–2.53 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four InS4 tetrahedra. There are three shorter (2.22 Å) and one longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ 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 Ge4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1271440
- Report Number(s):
- mp-560386
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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