Materials Data on Ca5Sn8S21 by Materials Project
Ca5Sn8S21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.51 Å. In the second Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share corners with seven SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.80–3.02 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.98–3.37 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.45 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and a cornercorner with one CaS5 trigonal bipyramid. There are two shorter (2.38 Å) and two longer (2.47 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.35–2.46 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.34–2.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ 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:
- 1719914
- Report Number(s):
- mp-1100706
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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