Materials Data on Ca6Sn5S16 by Materials Project
Ca6Sn5S16 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 eight equivalent CaS12 cuboctahedra, faces with five equivalent CaS12 cuboctahedra, and faces with eight SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 3.44–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to four equivalent S2- atoms. All Ca–S bond lengths are 3.35 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.74 Å) and four longer (3.05 Å) Ca–S bond lengths. There are three 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 eight equivalent CaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.50 Å) Sn–S bond lengths. In the second 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 0–11°. There are a spread of Sn–S bond distances ranging from 2.42–2.55 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Sn–S bond distances ranging from 2.37–2.72 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge, face, and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ 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:
- 1311595
- Report Number(s):
- mp-866538
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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