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Title: Materials Data on Mg3Cr by Materials Project

Abstract

Mg3Cr crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cr atoms to form distorted MgMg8Cr4 cuboctahedra that share corners with eight equivalent CrMg10Cr2 cuboctahedra, corners with ten equivalent MgMg8Cr4 cuboctahedra, edges with four equivalent CrMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.14 Å. There are two shorter (3.08 Å) and two longer (3.11 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cr atoms to form distorted MgMg8Cr4 cuboctahedra that share corners with eighteen MgMg8Cr4 cuboctahedra, edges with eight equivalent CrMg10Cr2 cuboctahedra, edges with ten MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. All Mg–Cr bond lengths are 3.05 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgMg8Cr4 cuboctahedra,more » edges with four equivalent CrMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr4 cuboctahedra, faces with eight equivalent CrMg10Cr2 cuboctahedra, and faces with twelve MgMg8Cr4 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Cr bond lengths are 3.03 Å. Cr is bonded to ten Mg and two equivalent Cr atoms to form distorted CrMg10Cr2 cuboctahedra that share corners with eight equivalent MgMg8Cr4 cuboctahedra, corners with ten equivalent CrMg10Cr2 cuboctahedra, edges with two equivalent CrMg10Cr2 cuboctahedra, edges with sixteen MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr4 cuboctahedra. Both Cr–Cr bond lengths are 3.14 Å.« less

Publication Date:
Other Number(s):
mp-1016225
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; Mg3Cr; Cr-Mg
OSTI Identifier:
1652950
DOI:
https://doi.org/10.17188/1652950

Citation Formats

The Materials Project. Materials Data on Mg3Cr by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1652950.
The Materials Project. Materials Data on Mg3Cr by Materials Project. United States. doi:https://doi.org/10.17188/1652950
The Materials Project. 2017. "Materials Data on Mg3Cr by Materials Project". United States. doi:https://doi.org/10.17188/1652950. https://www.osti.gov/servlets/purl/1652950. Pub date:Fri Mar 31 00:00:00 EDT 2017
@article{osti_1652950,
title = {Materials Data on Mg3Cr by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Cr crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cr atoms to form distorted MgMg8Cr4 cuboctahedra that share corners with eight equivalent CrMg10Cr2 cuboctahedra, corners with ten equivalent MgMg8Cr4 cuboctahedra, edges with four equivalent CrMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.14 Å. There are two shorter (3.08 Å) and two longer (3.11 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cr atoms to form distorted MgMg8Cr4 cuboctahedra that share corners with eighteen MgMg8Cr4 cuboctahedra, edges with eight equivalent CrMg10Cr2 cuboctahedra, edges with ten MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. All Mg–Cr bond lengths are 3.05 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgMg8Cr4 cuboctahedra, edges with four equivalent CrMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr4 cuboctahedra, faces with eight equivalent CrMg10Cr2 cuboctahedra, and faces with twelve MgMg8Cr4 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Cr bond lengths are 3.03 Å. Cr is bonded to ten Mg and two equivalent Cr atoms to form distorted CrMg10Cr2 cuboctahedra that share corners with eight equivalent MgMg8Cr4 cuboctahedra, corners with ten equivalent CrMg10Cr2 cuboctahedra, edges with two equivalent CrMg10Cr2 cuboctahedra, edges with sixteen MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr4 cuboctahedra. Both Cr–Cr bond lengths are 3.14 Å.},
doi = {10.17188/1652950},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {3}
}