Materials Data on K2Ag6Sn3S10 by Materials Project
K2Ag6Sn3S10 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.43 Å. There are three 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 2.51–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.50–2.81 Å. In the third 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 2.48–3.21 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.36–2.48 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent AgS4 trigonal pyramids. There are two shorter (2.43 Å) and two longer (2.46 Å) Sn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SAg3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Ag1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Ag1+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Ag1+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ag1+, and two equivalent Sn4+ atoms.
- 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:
- 1271111
- Report Number(s):
- mp-559880
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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