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Title: Materials Data on YbAlB14 by Materials Project

Abstract

YbAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Yb–B bond distances ranging from 2.51–2.83 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.10–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.18 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging frommore » 1.78–1.92 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Yb3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.84 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1198572
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; YbAlB14; Al-B-Yb
OSTI Identifier:
1680828
DOI:
https://doi.org/10.17188/1680828

Citation Formats

The Materials Project. Materials Data on YbAlB14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680828.
The Materials Project. Materials Data on YbAlB14 by Materials Project. United States. doi:https://doi.org/10.17188/1680828
The Materials Project. 2020. "Materials Data on YbAlB14 by Materials Project". United States. doi:https://doi.org/10.17188/1680828. https://www.osti.gov/servlets/purl/1680828. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680828,
title = {Materials Data on YbAlB14 by Materials Project},
author = {The Materials Project},
abstractNote = {YbAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Yb–B bond distances ranging from 2.51–2.83 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.10–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.18 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.78–1.92 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Yb3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.84 Å.},
doi = {10.17188/1680828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}