Materials Data on KSmGeSe4 by Materials Project
KSmGeSe4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.99 Å. Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with two equivalent SmSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.98–3.11 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and edges with three equivalent SmSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+, one Sm3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Sm3+, and one Ge4+ 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:
- 1188118
- Report Number(s):
- mp-11634
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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