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Title: Materials Data on Mg14AlCr by Materials Project

Abstract

Mg14CrAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with sixteen MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. Both Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are four shorter (3.13 Å) and six longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners withmore » fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with sixteen MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Cr, and one Al atom to form distorted MgMg10AlCr cuboctahedra that share corners with eighteen MgMg10AlCr cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one CrMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. The Mg–Cr bond length is 3.13 Å. The Mg–Al bond length is 3.13 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Cr, and one Al atom to form distorted MgMg10AlCr cuboctahedra that share corners with eighteen MgMg10AlCr cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one CrMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. The Mg–Cr bond length is 3.13 Å. The Mg–Al bond length is 3.13 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10AlCr cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg10Al2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgMg10Al2 cuboctahedra, edges with eighteen MgMg10AlCr cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1028240
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; Mg14AlCr; Al-Cr-Mg
OSTI Identifier:
1652619
DOI:
https://doi.org/10.17188/1652619

Citation Formats

The Materials Project. Materials Data on Mg14AlCr by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1652619.
The Materials Project. Materials Data on Mg14AlCr by Materials Project. United States. doi:https://doi.org/10.17188/1652619
The Materials Project. 2017. "Materials Data on Mg14AlCr by Materials Project". United States. doi:https://doi.org/10.17188/1652619. https://www.osti.gov/servlets/purl/1652619. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1652619,
title = {Materials Data on Mg14AlCr by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14CrAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with sixteen MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. Both Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are four shorter (3.13 Å) and six longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with sixteen MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Cr, and one Al atom to form distorted MgMg10AlCr cuboctahedra that share corners with eighteen MgMg10AlCr cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one CrMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. The Mg–Cr bond length is 3.13 Å. The Mg–Al bond length is 3.13 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Cr, and one Al atom to form distorted MgMg10AlCr cuboctahedra that share corners with eighteen MgMg10AlCr cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one CrMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. The Mg–Cr bond length is 3.13 Å. The Mg–Al bond length is 3.13 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10AlCr cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg10Al2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgMg10Al2 cuboctahedra, edges with eighteen MgMg10AlCr cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra.},
doi = {10.17188/1652619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}