U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(Al5Cr)2 by Materials Project
Abstract
CaCr2Al10 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cr and twelve Al atoms. All Ca–Cr bond lengths are 3.36 Å. There are four shorter (3.17 Å) and eight longer (3.31 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.33 Å. Cr is bonded in a 12-coordinate geometry to one Ca and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.10 Å. In the third Al site, Almore »
- Publication Date:
- Other Number(s):
- mp-18142
- 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; Al-Ca-Cr; Ca(Al5Cr)2; crystal structure
- OSTI Identifier:
- 1192928
- DOI:
- https://doi.org/10.17188/1192928
Citation Formats
Materials Data on Ca(Al5Cr)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192928.
Materials Data on Ca(Al5Cr)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192928
2020.
"Materials Data on Ca(Al5Cr)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192928. https://www.osti.gov/servlets/purl/1192928. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192928,
title = {Materials Data on Ca(Al5Cr)2 by Materials Project},
abstractNote = {CaCr2Al10 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cr and twelve Al atoms. All Ca–Cr bond lengths are 3.36 Å. There are four shorter (3.17 Å) and eight longer (3.31 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.33 Å. Cr is bonded in a 12-coordinate geometry to one Ca and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. Both Al–Cr bond lengths are 2.73 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.92 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Ca bond lengths are 3.31 Å. Both Al–Cr bond lengths are 2.53 Å. There are two shorter (2.72 Å) and two longer (2.93 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Cr bond lengths are 2.53 Å. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.64 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.81 Å.},
doi = {10.17188/1192928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}