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Title: Materials Data on Mg14CoW by Materials Project

Abstract

Mg14WCo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with six equivalent MgMg10Co2 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with six MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.09 Å. Both Mg–Co bond lengths are 3.09 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two equivalent W atoms. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–W bond lengths are 3.09 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one W, and one Co atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–W bond length is 2.98 Å. The Mg–Co bond length is 2.94 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with sixmore » equivalent MgMg10Co2 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, faces with three equivalent CoMg12 cuboctahedra, and faces with five MgMg10Co2 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve equivalent MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. Co is bonded to twelve Mg atoms to form CoMg12 cuboctahedra that share corners with six equivalent CoMg12 cuboctahedra, edges with six equivalent MgMg10Co2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve MgMg10Co2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1028395
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; Mg14CoW; Co-Mg-W
OSTI Identifier:
1672020
DOI:
https://doi.org/10.17188/1672020

Citation Formats

The Materials Project. Materials Data on Mg14CoW by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672020.
The Materials Project. Materials Data on Mg14CoW by Materials Project. United States. doi:https://doi.org/10.17188/1672020
The Materials Project. 2017. "Materials Data on Mg14CoW by Materials Project". United States. doi:https://doi.org/10.17188/1672020. https://www.osti.gov/servlets/purl/1672020. Pub date:Thu May 18 00:00:00 EDT 2017
@article{osti_1672020,
title = {Materials Data on Mg14CoW by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14WCo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with six equivalent MgMg10Co2 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with six MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.09 Å. Both Mg–Co bond lengths are 3.09 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two equivalent W atoms. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–W bond lengths are 3.09 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one W, and one Co atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–W bond length is 2.98 Å. The Mg–Co bond length is 2.94 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Co2 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, faces with three equivalent CoMg12 cuboctahedra, and faces with five MgMg10Co2 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve equivalent MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. Co is bonded to twelve Mg atoms to form CoMg12 cuboctahedra that share corners with six equivalent CoMg12 cuboctahedra, edges with six equivalent MgMg10Co2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve MgMg10Co2 cuboctahedra.},
doi = {10.17188/1672020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}