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Title: Materials Data on CaMg6Cr by Materials Project

Abstract

CaMg6Cr is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Cr atoms to form CaMg10Cr2 cuboctahedra that share corners with six equivalent CaMg10Cr2 cuboctahedra, corners with twelve MgCa2Mg8Cr2 cuboctahedra, edges with four equivalent CrCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.32 Å. Both Ca–Cr bond lengths are 3.20 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Cr atoms to form distorted MgCa2Mg8Cr2 cuboctahedra that share corners with four equivalent CaMg10Cr2 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CaMg10Cr2 cuboctahedra, edges with four equivalent CrCa2Mg10 cuboctahedra, edges with twelve MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.37 Å. Both Mg–Cr bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to twomore » equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg10Cr2 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CaMg10Cr2 cuboctahedra, edges with sixteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with six equivalent CrCa2Mg10 cuboctahedra, and faces with twelve MgCa2Mg8Cr2 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Cr atoms to form distorted MgCa2Mg8Cr2 cuboctahedra that share corners with four equivalent CrCa2Mg10 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CrCa2Mg10 cuboctahedra, edges with four equivalent CaMg10Cr2 cuboctahedra, edges with twelve MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. There are one shorter (3.18 Å) and one longer (3.34 Å) Mg–Cr bond lengths. 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 four equivalent CrCa2Mg10 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CrCa2Mg10 cuboctahedra, edges with sixteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, faces with six equivalent CaMg10Cr2 cuboctahedra, and faces with twelve MgCa2Mg8Cr2 cuboctahedra. Both Mg–Cr bond lengths are 3.26 Å. Cr is bonded to two equivalent Ca and ten Mg atoms to form CrCa2Mg10 cuboctahedra that share corners with six equivalent CrCa2Mg10 cuboctahedra, corners with twelve MgCa2Mg8Cr2 cuboctahedra, edges with four equivalent CaMg10Cr2 cuboctahedra, edges with fourteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1023158
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; CaMg6Cr; Ca-Cr-Mg
OSTI Identifier:
1672086
DOI:
https://doi.org/10.17188/1672086

Citation Formats

The Materials Project. Materials Data on CaMg6Cr by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672086.
The Materials Project. Materials Data on CaMg6Cr by Materials Project. United States. doi:https://doi.org/10.17188/1672086
The Materials Project. 2017. "Materials Data on CaMg6Cr by Materials Project". United States. doi:https://doi.org/10.17188/1672086. https://www.osti.gov/servlets/purl/1672086. Pub date:Tue Apr 18 00:00:00 EDT 2017
@article{osti_1672086,
title = {Materials Data on CaMg6Cr by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg6Cr is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Cr atoms to form CaMg10Cr2 cuboctahedra that share corners with six equivalent CaMg10Cr2 cuboctahedra, corners with twelve MgCa2Mg8Cr2 cuboctahedra, edges with four equivalent CrCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.32 Å. Both Ca–Cr bond lengths are 3.20 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Cr atoms to form distorted MgCa2Mg8Cr2 cuboctahedra that share corners with four equivalent CaMg10Cr2 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CaMg10Cr2 cuboctahedra, edges with four equivalent CrCa2Mg10 cuboctahedra, edges with twelve MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.37 Å. Both Mg–Cr bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg10Cr2 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CaMg10Cr2 cuboctahedra, edges with sixteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with six equivalent CrCa2Mg10 cuboctahedra, and faces with twelve MgCa2Mg8Cr2 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Cr atoms to form distorted MgCa2Mg8Cr2 cuboctahedra that share corners with four equivalent CrCa2Mg10 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CrCa2Mg10 cuboctahedra, edges with four equivalent CaMg10Cr2 cuboctahedra, edges with twelve MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. There are one shorter (3.18 Å) and one longer (3.34 Å) Mg–Cr bond lengths. 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 four equivalent CrCa2Mg10 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CrCa2Mg10 cuboctahedra, edges with sixteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, faces with six equivalent CaMg10Cr2 cuboctahedra, and faces with twelve MgCa2Mg8Cr2 cuboctahedra. Both Mg–Cr bond lengths are 3.26 Å. Cr is bonded to two equivalent Ca and ten Mg atoms to form CrCa2Mg10 cuboctahedra that share corners with six equivalent CrCa2Mg10 cuboctahedra, corners with twelve MgCa2Mg8Cr2 cuboctahedra, edges with four equivalent CaMg10Cr2 cuboctahedra, edges with fourteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra.},
doi = {10.17188/1672086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}