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Title: Materials Data on Mg6CrB by Materials Project

Abstract

Mg6CrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Cr, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.02 Å. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Cr bond lengths. There are one shorter (3.02 Å) and one longer (3.06 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, two equivalent Cr, and two equivalent B atoms. There are one shorter (2.97 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 2.94 Å. Both Mg–B bond lengths are 2.91 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 six equivalent MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg10 cuboctahedra, faces with two equivalent MgMg10Cr2 cuboctahedra, and faces with two equivalent CrMg10 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Cr bond lengths are 2.89 Å. In the fourth Mg site, Mgmore » is bonded in a distorted water-like geometry to six Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.86 Å. Cr is bonded to ten Mg atoms to form distorted CrMg10 cuboctahedra that share corners with four equivalent CrMg10 cuboctahedra, edges with four equivalent MgMg10Cr2 cuboctahedra, faces with two equivalent MgMg10Cr2 cuboctahedra, and faces with two equivalent CrMg10 cuboctahedra. B is bonded in a 12-coordinate geometry to ten Mg atoms.« less

Publication Date:
Other Number(s):
mp-1016621
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; Mg6CrB; B-Cr-Mg
OSTI Identifier:
1672072
DOI:
https://doi.org/10.17188/1672072

Citation Formats

The Materials Project. Materials Data on Mg6CrB by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672072.
The Materials Project. Materials Data on Mg6CrB by Materials Project. United States. doi:https://doi.org/10.17188/1672072
The Materials Project. 2017. "Materials Data on Mg6CrB by Materials Project". United States. doi:https://doi.org/10.17188/1672072. https://www.osti.gov/servlets/purl/1672072. Pub date:Sat Apr 01 00:00:00 EDT 2017
@article{osti_1672072,
title = {Materials Data on Mg6CrB by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6CrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Cr, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.02 Å. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Cr bond lengths. There are one shorter (3.02 Å) and one longer (3.06 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, two equivalent Cr, and two equivalent B atoms. There are one shorter (2.97 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 2.94 Å. Both Mg–B bond lengths are 2.91 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 six equivalent MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg10 cuboctahedra, faces with two equivalent MgMg10Cr2 cuboctahedra, and faces with two equivalent CrMg10 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Cr bond lengths are 2.89 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to six Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.86 Å. Cr is bonded to ten Mg atoms to form distorted CrMg10 cuboctahedra that share corners with four equivalent CrMg10 cuboctahedra, edges with four equivalent MgMg10Cr2 cuboctahedra, faces with two equivalent MgMg10Cr2 cuboctahedra, and faces with two equivalent CrMg10 cuboctahedra. B is bonded in a 12-coordinate geometry to ten Mg atoms.},
doi = {10.17188/1672072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}