U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSi2 by Materials Project
Abstract
CaSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form a mixture of edge and face-sharing CaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.21 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are two shorter (3.11 Å) and four longer (3.21 Å) Si–Ca bond lengths. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths.
- Publication Date:
- Other Number(s):
- mp-862
- 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; Ca-Si; CaSi2; crystal structure
- OSTI Identifier:
- 1272789
- DOI:
- https://doi.org/10.17188/1272789
Citation Formats
Materials Data on CaSi2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272789.
Materials Data on CaSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1272789
2020.
"Materials Data on CaSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1272789. https://www.osti.gov/servlets/purl/1272789. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272789,
title = {Materials Data on CaSi2 by Materials Project},
abstractNote = {CaSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form a mixture of edge and face-sharing CaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.21 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are two shorter (3.11 Å) and four longer (3.21 Å) Si–Ca bond lengths. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths.},
doi = {10.17188/1272789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}