Materials Data on Sc7CBr12 by Materials Project
Abstract
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 amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-504921
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Sc7CBr12; Br-C-Sc
- OSTI Identifier:
- 1262129
- DOI:
- https://doi.org/10.17188/1262129
Citation Formats
The Materials Project. Materials Data on Sc7CBr12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262129.
The Materials Project. Materials Data on Sc7CBr12 by Materials Project. United States. doi:https://doi.org/10.17188/1262129
The Materials Project. 2020.
"Materials Data on Sc7CBr12 by Materials Project". United States. doi:https://doi.org/10.17188/1262129. https://www.osti.gov/servlets/purl/1262129. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262129,
title = {Materials Data on Sc7CBr12 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1262129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}