Materials Data on CaSn2S5 by Materials Project
CaSn2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with two equivalent SnS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 82°. There are a spread of Ca–S bond distances ranging from 2.71–2.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–3.13 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Sn–S bond distances ranging from 2.43–2.71 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.41 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two S2- atoms. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three 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:
- 1311586
- Report Number(s):
- mp-866506
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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