U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca5Au3 by Materials Project
Abstract
Ca5Au3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Au atoms to form a mixture of distorted face, edge, and corner-sharing CaAu5 trigonal bipyramids. There are a spread of Ca–Au bond distances ranging from 3.07–3.31 Å. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.09 Å) and two longer (3.66 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.
- Publication Date:
- Other Number(s):
- mp-30368
- 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; Au-Ca; Ca5Au3; crystal structure
- OSTI Identifier:
- 1204783
- DOI:
- https://doi.org/10.17188/1204783
Citation Formats
Materials Data on Ca5Au3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204783.
Materials Data on Ca5Au3 by Materials Project. United States. doi:https://doi.org/10.17188/1204783
2020.
"Materials Data on Ca5Au3 by Materials Project". United States. doi:https://doi.org/10.17188/1204783. https://www.osti.gov/servlets/purl/1204783. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204783,
title = {Materials Data on Ca5Au3 by Materials Project},
abstractNote = {Ca5Au3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Au atoms to form a mixture of distorted face, edge, and corner-sharing CaAu5 trigonal bipyramids. There are a spread of Ca–Au bond distances ranging from 3.07–3.31 Å. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.09 Å) and two longer (3.66 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.},
doi = {10.17188/1204783},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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