U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YbAlB4 by Materials Project
Abstract
YbAlB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Yb3+ is bonded to twelve B+1.50- atoms to form YbB12 cuboctahedra that share edges with four equivalent YbB12 cuboctahedra, edges with eight equivalent AlB12 cuboctahedra, faces with four equivalent YbB12 cuboctahedra, and faces with four equivalent AlB12 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.58 Å) Yb–B bond lengths. Al3+ is bonded to twelve B+1.50- atoms to form AlB12 cuboctahedra that share edges with four equivalent AlB12 cuboctahedra, edges with eight equivalent YbB12 cuboctahedra, faces with four equivalent YbB12 cuboctahedra, and faces with four equivalent AlB12 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.54 Å) Al–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.97 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.
- Publication Date:
- Other Number(s):
- mp-1077729
- 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-Yb; YbAlB4; crystal structure
- OSTI Identifier:
- 1688972
- DOI:
- https://doi.org/10.17188/1688972
Citation Formats
Materials Data on YbAlB4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1688972.
Materials Data on YbAlB4 by Materials Project. United States. doi:https://doi.org/10.17188/1688972
2020.
"Materials Data on YbAlB4 by Materials Project". United States. doi:https://doi.org/10.17188/1688972. https://www.osti.gov/servlets/purl/1688972. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688972,
title = {Materials Data on YbAlB4 by Materials Project},
abstractNote = {YbAlB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Yb3+ is bonded to twelve B+1.50- atoms to form YbB12 cuboctahedra that share edges with four equivalent YbB12 cuboctahedra, edges with eight equivalent AlB12 cuboctahedra, faces with four equivalent YbB12 cuboctahedra, and faces with four equivalent AlB12 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.58 Å) Yb–B bond lengths. Al3+ is bonded to twelve B+1.50- atoms to form AlB12 cuboctahedra that share edges with four equivalent AlB12 cuboctahedra, edges with eight equivalent YbB12 cuboctahedra, faces with four equivalent YbB12 cuboctahedra, and faces with four equivalent AlB12 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.54 Å) Al–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.97 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.},
doi = {10.17188/1688972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}