Materials Data on Sc7CBr12 by Materials Project
Sc7CBr12 is Calaverite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sc+2.29+ sites. In the first Sc+2.29+ site, Sc+2.29+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are three shorter (2.66 Å) and three longer (2.78 Å) Sc–Br bond lengths. In the second Sc+2.29+ site, Sc+2.29+ is bonded to one C4- and five Br1- atoms to form distorted ScCBr5 octahedra that share corners with three ScCBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The Sc–C bond length is 2.28 Å. There are a spread of Sc–Br bond distances ranging from 2.67–3.14 Å. In the third Sc+2.29+ site, Sc+2.29+ is bonded to one C4- and five Br1- atoms to form distorted ScCBr5 octahedra that share corners with three ScCBr5 octahedra and edges with six ScBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The Sc–C bond length is 2.29 Å. There are a spread of Sc–Br bond distances ranging from 2.72–3.16 Å. C4- is bonded in an octahedral geometry to six Sc+2.29+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Sc+2.29+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sc+2.29+ 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:
- 1262129
- Report Number(s):
- mp-504921
- Country of Publication:
- United States
- Language:
- English
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