U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SmMg3 by Materials Project
Abstract
SmMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sm atoms to form distorted MgSm4Mg8 cuboctahedra that share corners with four equivalent SmMg12 cuboctahedra, corners with fourteen MgSm4Mg8 cuboctahedra, edges with six equivalent SmMg12 cuboctahedra, edges with twelve MgSm4Mg8 cuboctahedra, faces with four equivalent SmMg12 cuboctahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.48 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Sm bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Sm atoms to form distorted MgSm4Mg8 cuboctahedra that share corners with four equivalent SmMg12 cuboctahedra, corners with fourteen MgSm4Mg8 cuboctahedra, edges with six equivalent SmMg12 cuboctahedra, edges with twelve equivalent MgSm4Mg8 cuboctahedra, faces with four equivalent SmMg12 cuboctahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Sm bond lengths. In the third Mg site, Mg is bonded to eight equivalent Mg and four equivalent Sm atoms to form distorted MgSm4Mg8more »
- Publication Date:
- Other Number(s):
- mp-972494
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mg-Sm; SmMg3; crystal structure
- OSTI Identifier:
- 1313852
- DOI:
- https://doi.org/10.17188/1313852
Citation Formats
Materials Data on SmMg3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1313852.
Materials Data on SmMg3 by Materials Project. United States. doi:https://doi.org/10.17188/1313852
2020.
"Materials Data on SmMg3 by Materials Project". United States. doi:https://doi.org/10.17188/1313852. https://www.osti.gov/servlets/purl/1313852. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1313852,
title = {Materials Data on SmMg3 by Materials Project},
abstractNote = {SmMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sm atoms to form distorted MgSm4Mg8 cuboctahedra that share corners with four equivalent SmMg12 cuboctahedra, corners with fourteen MgSm4Mg8 cuboctahedra, edges with six equivalent SmMg12 cuboctahedra, edges with twelve MgSm4Mg8 cuboctahedra, faces with four equivalent SmMg12 cuboctahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.48 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Sm bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Sm atoms to form distorted MgSm4Mg8 cuboctahedra that share corners with four equivalent SmMg12 cuboctahedra, corners with fourteen MgSm4Mg8 cuboctahedra, edges with six equivalent SmMg12 cuboctahedra, edges with twelve equivalent MgSm4Mg8 cuboctahedra, faces with four equivalent SmMg12 cuboctahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Sm bond lengths. In the third Mg site, Mg is bonded to eight equivalent Mg and four equivalent Sm atoms to form distorted MgSm4Mg8 cuboctahedra that share corners with four equivalent SmMg12 cuboctahedra, corners with fourteen MgSm4Mg8 cuboctahedra, edges with six equivalent SmMg12 cuboctahedra, edges with twelve equivalent MgSm4Mg8 cuboctahedra, faces with four equivalent SmMg12 cuboctahedra, and faces with sixteen MgSm4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.39 Å) Mg–Sm bond lengths. Sm is bonded to twelve Mg atoms to form SmMg12 cuboctahedra that share corners with six equivalent SmMg12 cuboctahedra, corners with twelve MgSm4Mg8 cuboctahedra, edges with eighteen MgSm4Mg8 cuboctahedra, faces with eight equivalent SmMg12 cuboctahedra, and faces with twelve MgSm4Mg8 cuboctahedra.},
doi = {10.17188/1313852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}