Materials Data on CaC2 by Materials Project
CaC2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent C1- atoms to form CaC6 octahedra that share corners with eight equivalent CaC6 octahedra, corners with six equivalent CCa3C tetrahedra, and edges with two equivalent CaC6 octahedra. The corner-sharing octahedral tilt angles are 75°. All Ca–C bond lengths are 2.62 Å. C1- is bonded to three equivalent Ca2+ and one C1- atom to form CCa3C tetrahedra that share corners with three equivalent CaC6 octahedra, corners with thirteen equivalent CCa3C tetrahedra, and an edgeedge with one CCa3C tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. The C–C bond length is 1.26 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:
- 1283950
- Report Number(s):
- mp-684668
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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