Materials Data on Ca5Sn4S13 by Materials Project
Ca5Sn4S13 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form CaS12 cuboctahedra that share corners with four equivalent CaS12 cuboctahedra, faces with four equivalent CaS12 cuboctahedra, and faces with eight equivalent SnS6 octahedra. There are eight shorter (3.51 Å) and four longer (3.55 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.73 Å) and four longer (3.05 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to four equivalent S2- atoms. All Ca–S bond lengths are 3.25 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six SnS6 octahedra and faces with four equivalent CaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.46 Å) and five longer (2.51 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Sn–S bond distances ranging from 2.39–2.68 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a linear geometry to two Sn4+ atoms. In the third S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. All S–Ca bond lengths are 3.55 Å. Both S–Sn bond lengths are 2.51 Å.
- 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:
- 1311731
- Report Number(s):
- mp-866952
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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