Materials Data on Ca2SnS4 by Materials Project
Ca2SnS4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with six equivalent SnS6 octahedra, edges with three equivalent SnS6 octahedra, edges with six equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. All Ca–S bond lengths are 2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (3.02 Å) and three longer (3.42 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, corners with two equivalent CaS7 pentagonal bipyramids, edges with four equivalent SnS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and edges with two equivalent CaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ca–S bond distances ranging from 2.75–3.00 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS7 pentagonal bipyramids, corners with two equivalent CaS6 pentagonal pyramids, edges with two equivalent SnS6 octahedra, edges with four equivalent CaS7 pentagonal bipyramids, and an edgeedge with one CaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.51–2.78 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with four equivalent SCa4Sn2 octahedra, corners with four equivalent SCa4Sn trigonal bipyramids, edges with two equivalent SCa4Sn2 octahedra, edges with four equivalent SCa4Sn trigonal bipyramids, and faces with two equivalent SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn trigonal bipyramids that share corners with two equivalent SCa4Sn2 octahedra, corners with seven equivalent SCa4Sn trigonal bipyramids, edges with two equivalent SCa4Sn2 octahedra, and edges with five equivalent SCa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°.
- 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:
- 1311598
- Report Number(s):
- mp-866580
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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