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Title: Materials Data on Mg7Cr by Materials Project

Abstract

Mg7Cr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. Both Mg–Cr bond lengths are 3.15 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 CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.15 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 MgMg10Cr2 cuboctahedra, edges withmore » four equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. Both Mg–Cr bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.10 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with six equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg10Cr2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1016326
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; Mg7Cr; Cr-Mg
OSTI Identifier:
1672205
DOI:
https://doi.org/10.17188/1672205

Citation Formats

The Materials Project. Materials Data on Mg7Cr by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672205.
The Materials Project. Materials Data on Mg7Cr by Materials Project. United States. doi:https://doi.org/10.17188/1672205
The Materials Project. 2017. "Materials Data on Mg7Cr by Materials Project". United States. doi:https://doi.org/10.17188/1672205. https://www.osti.gov/servlets/purl/1672205. Pub date:Fri Mar 31 00:00:00 EDT 2017
@article{osti_1672205,
title = {Materials Data on Mg7Cr by Materials Project},
author = {The Materials Project},
abstractNote = {Mg7Cr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. Both Mg–Cr bond lengths are 3.15 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 CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.15 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 MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. Both Mg–Cr bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.10 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with six equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg10Cr2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra.},
doi = {10.17188/1672205},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {3}
}