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Title: Materials Data on ErAlB14 by Materials Project

Abstract

ErAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Er–B bond distances ranging from 2.54–2.85 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 2.11–2.43 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Er3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Er3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.75–2.21 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 (1.76 Å) and two longer (1.85 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 Er3+ 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 Er3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.85 Å.« less

Publication Date:
Other Number(s):
mp-1198758
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ErAlB14; Al-B-Er
OSTI Identifier:
1759193
DOI:
https://doi.org/10.17188/1759193

Citation Formats

The Materials Project. Materials Data on ErAlB14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759193.
The Materials Project. Materials Data on ErAlB14 by Materials Project. United States. doi:https://doi.org/10.17188/1759193
The Materials Project. 2020. "Materials Data on ErAlB14 by Materials Project". United States. doi:https://doi.org/10.17188/1759193. https://www.osti.gov/servlets/purl/1759193. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759193,
title = {Materials Data on ErAlB14 by Materials Project},
author = {The Materials Project},
abstractNote = {ErAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Er–B bond distances ranging from 2.54–2.85 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 2.11–2.43 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Er3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Er3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.75–2.21 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 (1.76 Å) and two longer (1.85 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 Er3+ 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 Er3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.85 Å.},
doi = {10.17188/1759193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}