Materials Data on NaCrSe2 by Materials Project
NaCrSe2 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 distorted NaSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–Se bond lengths are 3.00 Å. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Cr–Se bond lengths are 2.57 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing SeNa3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1206541
- Report Number(s):
- mp-3332
- Country of Publication:
- United States
- Language:
- English
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