Materials Data on Sc7NiBr12 by Materials Project
Sc7NiBr12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Br atoms to form edge-sharing ScBr6 octahedra. All Sc–Br bond lengths are 2.73 Å. In the second Sc site, Sc is bonded to one Ni and five Br atoms to form ScNiBr5 octahedra that share corners with three equivalent ScNiBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Sc–Ni bond length is 2.46 Å. There are a spread of Sc–Br bond distances ranging from 2.72–3.01 Å. Ni is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Sc 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:
- 1727093
- Report Number(s):
- mp-1190159
- Country of Publication:
- United States
- Language:
- English
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