Materials Data on K2SnS3 by Materials Project
K2SnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent KS6 octahedra, corners with five equivalent SnS4 tetrahedra, edges with three equivalent KS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of K–S bond distances ranging from 3.33–3.58 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.81 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with five equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–88°. There are a spread of Sn–S bond distances ranging from 2.36–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SK5Sn octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the second S2- site, S2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SK5Sn octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and two equivalent Sn4+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1680823
- Report Number(s):
- mp-1120733
- Country of Publication:
- United States
- Language:
- English
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