U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaC6 by Materials Project
Abstract
CaC6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one C ribbon oriented in the (0, 1, 0) direction and one CaC2 sheet oriented in the (0, 0, 1) direction. In the C ribbon, C+0.33- is bonded in a linear geometry to two equivalent C+0.33- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–C bond length. In the CaC2 sheet, Ca2+ is bonded in a square co-planar geometry to four equivalent C+0.33- atoms. There are two shorter (2.57 Å) and two longer (2.70 Å) Ca–C bond lengths. C+0.33- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one C+0.33- atom. The C–C bond length is 1.27 Å.
- Publication Date:
- Other Number(s):
- mp-1206211
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Ca; CaC6; crystal structure
- OSTI Identifier:
- 1699791
- DOI:
- https://doi.org/10.17188/1699791
Citation Formats
Materials Data on CaC6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1699791.
Materials Data on CaC6 by Materials Project. United States. doi:https://doi.org/10.17188/1699791
2019.
"Materials Data on CaC6 by Materials Project". United States. doi:https://doi.org/10.17188/1699791. https://www.osti.gov/servlets/purl/1699791. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1699791,
title = {Materials Data on CaC6 by Materials Project},
abstractNote = {CaC6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one C ribbon oriented in the (0, 1, 0) direction and one CaC2 sheet oriented in the (0, 0, 1) direction. In the C ribbon, C+0.33- is bonded in a linear geometry to two equivalent C+0.33- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–C bond length. In the CaC2 sheet, Ca2+ is bonded in a square co-planar geometry to four equivalent C+0.33- atoms. There are two shorter (2.57 Å) and two longer (2.70 Å) Ca–C bond lengths. C+0.33- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one C+0.33- atom. The C–C bond length is 1.27 Å.},
doi = {10.17188/1699791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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