U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg14FeSb by Materials Project
Abstract
Mg14FeSb 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 Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with sixteen MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with sixteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. Both Mg–Fe bond lengths are 3.14 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sb atoms. There are two shorter (3.14 Å) and four longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to ten Mg, one Fe, and one Sb atom to form distorted MgMg10FeSb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with two equivalent SbMg12 cuboctahedra, edges with ten MgMg10Fe2 cuboctahedra, a faceface with one FeMg12 cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with thirteen MgMg10Fe2more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1027786
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Mg14FeSb; Fe-Mg-Sb
- OSTI Identifier:
- 1674751
- DOI:
- https://doi.org/10.17188/1674751
Citation Formats
The Materials Project. Materials Data on Mg14FeSb by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1674751.
The Materials Project. Materials Data on Mg14FeSb by Materials Project. United States. doi:https://doi.org/10.17188/1674751
The Materials Project. 2017.
"Materials Data on Mg14FeSb by Materials Project". United States. doi:https://doi.org/10.17188/1674751. https://www.osti.gov/servlets/purl/1674751. Pub date:Wed May 17 00:00:00 EDT 2017
@article{osti_1674751,
title = {Materials Data on Mg14FeSb by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14FeSb 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 Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with sixteen MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with sixteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. Both Mg–Fe bond lengths are 3.14 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sb atoms. There are two shorter (3.14 Å) and four longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to ten Mg, one Fe, and one Sb atom to form distorted MgMg10FeSb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with two equivalent SbMg12 cuboctahedra, edges with ten MgMg10Fe2 cuboctahedra, a faceface with one FeMg12 cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with thirteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.21 Å. The Mg–Fe bond length is 3.00 Å. The Mg–Sb bond length is 3.23 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg10Fe2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, faces with three equivalent SbMg12 cuboctahedra, and faces with eleven MgMg10Fe2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, edges with eighteen MgMg10Fe2 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with twelve equivalent MgMg10FeSb cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.},
doi = {10.17188/1674751},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}