Materials Data on NaBiSe2 by Materials Project
NaBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Na–Se bond lengths are 3.06 Å. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–Se bond lengths are 2.98 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeNa3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1701341
- Report Number(s):
- mp-1221101
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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