U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCa3 by Materials Project
Abstract
BaCa3 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Ca atoms to form BaBa6Ca6 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with six equivalent CaCa12 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with twelve equivalent CaBa3Ca9 cuboctahedra. All Ba–Ba bond lengths are 4.02 Å. All Ba–Ca bond lengths are 4.16 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with twelve equivalent CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with twelve CaBa3Ca9 cuboctahedra. There are three shorter (3.88 Å) and six longer (4.02 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with six equivalent CaCa12 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, and faces withmore »
- Publication Date:
- Other Number(s):
- mp-1227959
- 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; BaCa3; crystal structure
- OSTI Identifier:
- 1699930
- DOI:
- https://doi.org/10.17188/1699930
Citation Formats
Materials Data on BaCa3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699930.
Materials Data on BaCa3 by Materials Project. United States. doi:https://doi.org/10.17188/1699930
2020.
"Materials Data on BaCa3 by Materials Project". United States. doi:https://doi.org/10.17188/1699930. https://www.osti.gov/servlets/purl/1699930. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699930,
title = {Materials Data on BaCa3 by Materials Project},
abstractNote = {BaCa3 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Ca atoms to form BaBa6Ca6 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with six equivalent CaCa12 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with twelve equivalent CaBa3Ca9 cuboctahedra. All Ba–Ba bond lengths are 4.02 Å. All Ba–Ca bond lengths are 4.16 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with twelve equivalent CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with twelve CaBa3Ca9 cuboctahedra. There are three shorter (3.88 Å) and six longer (4.02 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with six equivalent CaCa12 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, and faces with eighteen CaBa3Ca9 cuboctahedra. All Ca–Ca bond lengths are 4.02 Å. In the third Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with seventeen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with sixteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with fifteen CaBa3Ca9 cuboctahedra. All Ca–Ba bond lengths are 4.16 Å. There are three shorter (3.88 Å) and six longer (4.02 Å) Ca–Ca bond lengths. In the fourth Ca site, Ca is bonded to sixteen Ca atoms to form CaCa16 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with sixteen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, and faces with thirty-four CaBa3Ca9 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.88–8.04 Å. In the fifth Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with seventeen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with sixteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with fifteen CaCa16 cuboctahedra. All Ca–Ba bond lengths are 4.16 Å. All Ca–Ca bond lengths are 4.02 Å.},
doi = {10.17188/1699930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}