U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2Cu11B13 by Materials Project
Abstract
Cu11Al2B13 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Cu+1.36+ sites. In the first Cu+1.36+ site, Cu+1.36+ is bonded in a 10-coordinate geometry to seven B+1.62- atoms. There are a spread of Cu–B bond distances ranging from 2.11–2.73 Å. In the second Cu+1.36+ site, Cu+1.36+ is bonded in a 1-coordinate geometry to four B+1.62- atoms. There are one shorter (2.21 Å) and three longer (2.47 Å) Cu–B bond lengths. In the third Cu+1.36+ site, Cu+1.36+ is bonded in a 1-coordinate geometry to one Cu+1.36+ and two equivalent Al3+ atoms. The Cu–Cu bond length is 2.26 Å. Both Cu–Al bond lengths are 2.35 Å. Al3+ is bonded in a single-bond geometry to three equivalent Cu+1.36+ and one B+1.62- atom. The Al–B bond length is 2.13 Å. There are four inequivalent B+1.62- sites. In the first B+1.62- site, B+1.62- is bonded to one Cu+1.36+ and six B+1.62- atoms to form distorted corner-sharing BCuB6 hexagonal pyramids. There is three shorter (1.73 Å) and three longer (1.90 Å) B–B bond length. In the second B+1.62- site, B+1.62- is bonded in a 9-coordinate geometry to five Cu+1.36+ and four B+1.62- atoms. There is one shorter (1.79 Å) andmore »
- Publication Date:
- Other Number(s):
- mp-1215060
- 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-B-Cu; Al2Cu11B13; crystal structure
- OSTI Identifier:
- 1672792
- DOI:
- https://doi.org/10.17188/1672792
Citation Formats
Materials Data on Al2Cu11B13 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1672792.
Materials Data on Al2Cu11B13 by Materials Project. United States. doi:https://doi.org/10.17188/1672792
2019.
"Materials Data on Al2Cu11B13 by Materials Project". United States. doi:https://doi.org/10.17188/1672792. https://www.osti.gov/servlets/purl/1672792. Pub date:Mon Apr 01 04:00:00 UTC 2019
@article{osti_1672792,
title = {Materials Data on Al2Cu11B13 by Materials Project},
abstractNote = {Cu11Al2B13 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Cu+1.36+ sites. In the first Cu+1.36+ site, Cu+1.36+ is bonded in a 10-coordinate geometry to seven B+1.62- atoms. There are a spread of Cu–B bond distances ranging from 2.11–2.73 Å. In the second Cu+1.36+ site, Cu+1.36+ is bonded in a 1-coordinate geometry to four B+1.62- atoms. There are one shorter (2.21 Å) and three longer (2.47 Å) Cu–B bond lengths. In the third Cu+1.36+ site, Cu+1.36+ is bonded in a 1-coordinate geometry to one Cu+1.36+ and two equivalent Al3+ atoms. The Cu–Cu bond length is 2.26 Å. Both Cu–Al bond lengths are 2.35 Å. Al3+ is bonded in a single-bond geometry to three equivalent Cu+1.36+ and one B+1.62- atom. The Al–B bond length is 2.13 Å. There are four inequivalent B+1.62- sites. In the first B+1.62- site, B+1.62- is bonded to one Cu+1.36+ and six B+1.62- atoms to form distorted corner-sharing BCuB6 hexagonal pyramids. There is three shorter (1.73 Å) and three longer (1.90 Å) B–B bond length. In the second B+1.62- site, B+1.62- is bonded in a 9-coordinate geometry to five Cu+1.36+ and four B+1.62- atoms. There is one shorter (1.79 Å) and two longer (2.01 Å) B–B bond length. In the third B+1.62- site, B+1.62- is bonded in a 7-coordinate geometry to three equivalent Cu+1.36+, one Al3+, and three equivalent B+1.62- atoms. In the fourth B+1.62- site, B+1.62- is bonded in a 10-coordinate geometry to four equivalent Cu+1.36+ and six B+1.62- atoms.},
doi = {10.17188/1672792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {4}
}