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Title: Materials Data on Mg14AlB by Materials Project

Abstract

Mg14AlB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg, two equivalent Al, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.14 Å. There are one shorter (3.01 Å) and one longer (3.17 Å) Mg–Al bond lengths. The Mg–B bond length is 3.05 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.25 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Al, and one B atom. Theremore » are a spread of Mg–Mg bond distances ranging from 3.00–3.18 Å. The Mg–Al bond length is 2.98 Å. The Mg–B bond length is 2.94 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Al, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.18 Å. The Mg–Al bond length is 2.98 Å. The Mg–B bond length is 2.94 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Al atom to form distorted MgMg11Al cuboctahedra that share corners with six equivalent MgMg11Al cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Al bond length is 3.07 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. The Mg–B bond length is 2.99 Å. Al is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.« less

Publication Date:
Other Number(s):
mp-1028230
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; Mg14AlB; Al-B-Mg
OSTI Identifier:
1672036
DOI:
https://doi.org/10.17188/1672036

Citation Formats

The Materials Project. Materials Data on Mg14AlB by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672036.
The Materials Project. Materials Data on Mg14AlB by Materials Project. United States. doi:https://doi.org/10.17188/1672036
The Materials Project. 2017. "Materials Data on Mg14AlB by Materials Project". United States. doi:https://doi.org/10.17188/1672036. https://www.osti.gov/servlets/purl/1672036. Pub date:Thu May 18 00:00:00 EDT 2017
@article{osti_1672036,
title = {Materials Data on Mg14AlB by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14AlB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg, two equivalent Al, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.14 Å. There are one shorter (3.01 Å) and one longer (3.17 Å) Mg–Al bond lengths. The Mg–B bond length is 3.05 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.25 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Al, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.18 Å. The Mg–Al bond length is 2.98 Å. The Mg–B bond length is 2.94 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Al, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.18 Å. The Mg–Al bond length is 2.98 Å. The Mg–B bond length is 2.94 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Al atom to form distorted MgMg11Al cuboctahedra that share corners with six equivalent MgMg11Al cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Al bond length is 3.07 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. The Mg–B bond length is 2.99 Å. Al is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.},
doi = {10.17188/1672036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}