U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YMg6Fe by Materials Project
Abstract
Mg6YFe 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 Y, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.36 Å. There are one shorter (3.10 Å) and one longer (3.40 Å) Mg–Y bond lengths. Both Mg–Fe bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Fe2 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg10Fe2 cuboctahedra, edges with twelve MgY2Mg8Fe2 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with six equivalent FeY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.11 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Fe atoms to form distorted MgY2Mg8Fe2 cuboctahedra that share corners with four equivalent FeY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Fe2 cuboctahedra, edges with two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1022917
- 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; YMg6Fe; Fe-Mg-Y
- OSTI Identifier:
- 1652093
- DOI:
- https://doi.org/10.17188/1652093
Citation Formats
The Materials Project. Materials Data on YMg6Fe by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1652093.
The Materials Project. Materials Data on YMg6Fe by Materials Project. United States. doi:https://doi.org/10.17188/1652093
The Materials Project. 2017.
"Materials Data on YMg6Fe by Materials Project". United States. doi:https://doi.org/10.17188/1652093. https://www.osti.gov/servlets/purl/1652093. Pub date:Mon Apr 17 00:00:00 EDT 2017
@article{osti_1652093,
title = {Materials Data on YMg6Fe by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6YFe 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 Y, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.36 Å. There are one shorter (3.10 Å) and one longer (3.40 Å) Mg–Y bond lengths. Both Mg–Fe bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Fe2 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg10Fe2 cuboctahedra, edges with twelve MgY2Mg8Fe2 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with six equivalent FeY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.11 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Fe atoms to form distorted MgY2Mg8Fe2 cuboctahedra that share corners with four equivalent FeY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Fe2 cuboctahedra, edges with two equivalent FeY2Mg10 cuboctahedra, edges with four equivalent YMg10Fe2 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with two equivalent FeY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.28 Å. Both Mg–Y bond lengths are 3.21 Å. There are one shorter (3.18 Å) and one longer (3.32 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent FeY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Fe2 cuboctahedra, edges with two equivalent FeY2Mg10 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent FeY2Mg10 cuboctahedra, faces with six equivalent YMg10Fe2 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Both Mg–Fe bond lengths are 3.16 Å. Y is bonded to ten Mg and two equivalent Fe atoms to form distorted YMg10Fe2 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YMg10Fe2 cuboctahedra, edges with four equivalent FeY2Mg10 cuboctahedra, edges with ten MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with two equivalent FeY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Y–Fe bond lengths are 2.99 Å. Fe is bonded to ten Mg and two equivalent Y atoms to form FeY2Mg10 cuboctahedra that share corners with six equivalent FeY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Fe2 cuboctahedra, edges with four equivalent YMg10Fe2 cuboctahedra, edges with six MgY2Mg8Fe2 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with two equivalent FeY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra.},
doi = {10.17188/1652093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Apr 17 00:00:00 EDT 2017},
month = {Mon Apr 17 00:00:00 EDT 2017}
}