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Title: Materials Data on Mg14FeC by Materials Project

Abstract

Mg14FeC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of one methane molecule and one Mg14Fe framework. In the Mg14Fe framework, there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with six MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.09 Å. Both Mg–Fe bond lengths are 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Fe atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Fe bond length is 3.01 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 MgMg10Fe2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with fivemore » MgMg10Fe2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1099084
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; Mg14FeC; C-Fe-Mg
OSTI Identifier:
1729362
DOI:
https://doi.org/10.17188/1729362

Citation Formats

The Materials Project. Materials Data on Mg14FeC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729362.
The Materials Project. Materials Data on Mg14FeC by Materials Project. United States. doi:https://doi.org/10.17188/1729362
The Materials Project. 2020. "Materials Data on Mg14FeC by Materials Project". United States. doi:https://doi.org/10.17188/1729362. https://www.osti.gov/servlets/purl/1729362. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729362,
title = {Materials Data on Mg14FeC by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14FeC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of one methane molecule and one Mg14Fe framework. In the Mg14Fe framework, there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with six MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.09 Å. Both Mg–Fe bond lengths are 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Fe atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Fe bond length is 3.01 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 MgMg10Fe2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with five MgMg10Fe2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra.},
doi = {10.17188/1729362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}