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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-1077729
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YbAlB4; Al-B-Yb
OSTI Identifier:
1688972
DOI:
https://doi.org/10.17188/1688972

Citation Formats

The Materials Project. Materials Data on YbAlB4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688972.
The Materials Project. Materials Data on YbAlB4 by Materials Project. United States. doi:https://doi.org/10.17188/1688972
The Materials Project. 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},
author = {The 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}
}