Materials Data on K4SnSe4 by Materials Project
K4SnSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with four equivalent KSe6 pentagonal pyramids, corners with two equivalent SnSe4 tetrahedra, edges with two equivalent KSe6 octahedra, edges with two equivalent KSe6 pentagonal pyramids, and edges with two equivalent SnSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.29–3.84 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 pentagonal pyramids that share corners with four equivalent KSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with two equivalent KSe6 octahedra, edges with two equivalent KSe6 pentagonal pyramids, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–79°. There are a spread of K–Se bond distances ranging from 3.37–3.80 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.86 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent KSe6 octahedra, corners with two equivalent KSe6 pentagonal pyramids, edges with two equivalent KSe6 octahedra, and edges with two equivalent KSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sn–Se bond distances ranging from 2.55–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom.
- 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:
- 1192920
- Report Number(s):
- mp-18132
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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