U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCaSi by Materials Project
Abstract
BaCaSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent Si4- atoms to form distorted BaSi5 trigonal bipyramids that share corners with eight equivalent CaSi4 tetrahedra, corners with eight equivalent BaSi5 trigonal bipyramids, edges with six equivalent CaSi4 tetrahedra, and edges with six equivalent BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.40–3.73 Å. Ca2+ is bonded to four equivalent Si4- atoms to form CaSi4 tetrahedra that share corners with eight equivalent CaSi4 tetrahedra, corners with eight equivalent BaSi5 trigonal bipyramids, edges with two equivalent CaSi4 tetrahedra, and edges with six equivalent BaSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.10–3.15 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ba2+ and four equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-16253
- 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; Ba-Ca-Si; BaCaSi; crystal structure
- OSTI Identifier:
- 1191700
- DOI:
- https://doi.org/10.17188/1191700
Citation Formats
Materials Data on BaCaSi by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191700.
Materials Data on BaCaSi by Materials Project. United States. doi:https://doi.org/10.17188/1191700
2020.
"Materials Data on BaCaSi by Materials Project". United States. doi:https://doi.org/10.17188/1191700. https://www.osti.gov/servlets/purl/1191700. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191700,
title = {Materials Data on BaCaSi by Materials Project},
abstractNote = {BaCaSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent Si4- atoms to form distorted BaSi5 trigonal bipyramids that share corners with eight equivalent CaSi4 tetrahedra, corners with eight equivalent BaSi5 trigonal bipyramids, edges with six equivalent CaSi4 tetrahedra, and edges with six equivalent BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.40–3.73 Å. Ca2+ is bonded to four equivalent Si4- atoms to form CaSi4 tetrahedra that share corners with eight equivalent CaSi4 tetrahedra, corners with eight equivalent BaSi5 trigonal bipyramids, edges with two equivalent CaSi4 tetrahedra, and edges with six equivalent BaSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.10–3.15 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ba2+ and four equivalent Ca2+ atoms.},
doi = {10.17188/1191700},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}