Materials Data on ScCrC2 by Materials Project
ScCrC2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C3- atoms to form ScC6 octahedra that share corners with six equivalent CSc3Cr3C pentagonal bipyramids and edges with six equivalent ScC6 octahedra. All Sc–C bond lengths are 2.40 Å. Cr3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. All Cr–C bond lengths are 2.03 Å. C3- is bonded to three equivalent Sc3+, three equivalent Cr3+, and one C3- atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with nine equivalent CSc3Cr3C pentagonal bipyramids, edges with nine equivalent CSc3Cr3C pentagonal bipyramids, and a faceface with one CSc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The C–C bond length is 1.53 Å.
- 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:
- 1208547
- Report Number(s):
- mp-4992
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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