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Title: Materials Data on Mg(AlB14)2 by Materials Project

Abstract

Mg(AlB14)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Mg–B bond distances ranging from 2.30–2.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted cuboctahedral geometry to twelve B atoms. There are a spread of Al–B bond distances ranging from 2.04–2.41 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Al–B bond distances ranging from 2.13–2.74 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the fourth B site, Bmore » is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å. In the seventh B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the eighth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.84 Å. In the ninth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There is one shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the tenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is one shorter (1.78 Å) and one longer (1.85 Å) B–B bond length. In the eleventh B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. In the twelfth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. In the thirteenth B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. The B–B bond length is 2.01 Å. In the fourteenth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and four B atoms. The B–B bond length is 1.98 Å.« less

Publication Date:
Other Number(s):
mp-1222257
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; Mg(AlB14)2; Al-B-Mg
OSTI Identifier:
1749301
DOI:
https://doi.org/10.17188/1749301

Citation Formats

The Materials Project. Materials Data on Mg(AlB14)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749301.
The Materials Project. Materials Data on Mg(AlB14)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749301
The Materials Project. 2020. "Materials Data on Mg(AlB14)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749301. https://www.osti.gov/servlets/purl/1749301. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749301,
title = {Materials Data on Mg(AlB14)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(AlB14)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Mg–B bond distances ranging from 2.30–2.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted cuboctahedral geometry to twelve B atoms. There are a spread of Al–B bond distances ranging from 2.04–2.41 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Al–B bond distances ranging from 2.13–2.74 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å. In the seventh B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the eighth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.84 Å. In the ninth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There is one shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the tenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is one shorter (1.78 Å) and one longer (1.85 Å) B–B bond length. In the eleventh B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. In the twelfth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. In the thirteenth B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. The B–B bond length is 2.01 Å. In the fourteenth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and four B atoms. The B–B bond length is 1.98 Å.},
doi = {10.17188/1749301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}