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Title: Materials Data on Mg6ZnCu by Materials Project

Abstract

Mg6CuZn is beta Cu3Ti-derived structured and 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 eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra.more » There are a spread of Mg–Mg bond distances ranging from 3.00–3.09 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with sixteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, faces with six equivalent CuMg10Zn2 cuboctahedra, and faces with twelve MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.03 Å. Both Mg–Zn bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.06 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are one shorter (3.01 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with sixteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with six equivalent ZnMg10Cu2 cuboctahedra, and faces with twelve MgMg8Zn2Cu2 cuboctahedra. The Mg–Mg bond length is 3.01 Å. Both Mg–Cu bond lengths are 3.00 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the eighth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.06 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. Cu is bonded to ten Mg and two equivalent Zn atoms to form CuMg10Zn2 cuboctahedra that share corners with six equivalent CuMg10Zn2 cuboctahedra, corners with twelve MgMg8Zn2Cu2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with fourteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. Both Cu–Zn bond lengths are 3.03 Å. Zn is bonded to ten Mg and two equivalent Cu atoms to form ZnMg10Cu2 cuboctahedra that share corners with six equivalent ZnMg10Cu2 cuboctahedra, corners with twelve MgMg8Zn2Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with fourteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1022621
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; Mg6ZnCu; Cu-Mg-Zn
OSTI Identifier:
1672127
DOI:
https://doi.org/10.17188/1672127

Citation Formats

The Materials Project. Materials Data on Mg6ZnCu by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1672127.
The Materials Project. Materials Data on Mg6ZnCu by Materials Project. United States. doi:https://doi.org/10.17188/1672127
The Materials Project. 2018. "Materials Data on Mg6ZnCu by Materials Project". United States. doi:https://doi.org/10.17188/1672127. https://www.osti.gov/servlets/purl/1672127. Pub date:Wed Oct 17 00:00:00 EDT 2018
@article{osti_1672127,
title = {Materials Data on Mg6ZnCu by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6CuZn is beta Cu3Ti-derived structured and 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 eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.09 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with sixteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, faces with six equivalent CuMg10Zn2 cuboctahedra, and faces with twelve MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.03 Å. Both Mg–Zn bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.06 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are one shorter (3.01 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with sixteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with six equivalent ZnMg10Cu2 cuboctahedra, and faces with twelve MgMg8Zn2Cu2 cuboctahedra. The Mg–Mg bond length is 3.01 Å. Both Mg–Cu bond lengths are 3.00 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent ZnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent ZnMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. There are one shorter (2.94 Å) and one longer (3.13 Å) Mg–Zn bond lengths. In the eighth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Zn atoms to form distorted MgMg8Zn2Cu2 cuboctahedra that share corners with four equivalent CuMg10Zn2 cuboctahedra, corners with fourteen MgMg8Zn2Cu2 cuboctahedra, edges with two equivalent CuMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with twelve MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.06 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Mg–Cu bond lengths. Both Mg–Zn bond lengths are 3.00 Å. Cu is bonded to ten Mg and two equivalent Zn atoms to form CuMg10Zn2 cuboctahedra that share corners with six equivalent CuMg10Zn2 cuboctahedra, corners with twelve MgMg8Zn2Cu2 cuboctahedra, edges with four equivalent ZnMg10Cu2 cuboctahedra, edges with fourteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra. Both Cu–Zn bond lengths are 3.03 Å. Zn is bonded to ten Mg and two equivalent Cu atoms to form ZnMg10Cu2 cuboctahedra that share corners with six equivalent ZnMg10Cu2 cuboctahedra, corners with twelve MgMg8Zn2Cu2 cuboctahedra, edges with four equivalent CuMg10Zn2 cuboctahedra, edges with fourteen MgMg8Zn2Cu2 cuboctahedra, faces with two equivalent CuMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Cu2 cuboctahedra, and faces with sixteen MgMg8Zn2Cu2 cuboctahedra.},
doi = {10.17188/1672127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}