U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgTa3 by Materials Project
Abstract
MgTa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ta atoms to form MgTa12 cuboctahedra that share corners with six equivalent MgTa12 cuboctahedra, corners with twelve TaMg4Ta8 cuboctahedra, edges with eighteen TaMg4Ta8 cuboctahedra, faces with eight equivalent MgTa12 cuboctahedra, and faces with twelve TaMg4Ta8 cuboctahedra. There are six shorter (2.98 Å) and six longer (2.99 Å) Mg–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Mg and eight Ta atoms to form TaMg4Ta8 cuboctahedra that share corners with four equivalent MgTa12 cuboctahedra, corners with fourteen TaMg4Ta8 cuboctahedra, edges with six equivalent MgTa12 cuboctahedra, edges with twelve TaMg4Ta8 cuboctahedra, faces with four equivalent MgTa12 cuboctahedra, and faces with sixteen TaMg4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.90–3.05 Å. In the second Ta site, Ta is bonded to four equivalent Mg and eight equivalent Ta atoms to form TaMg4Ta8 cuboctahedra that share corners with four equivalent MgTa12 cuboctahedra, corners with fourteen TaMg4Ta8 cuboctahedra, edges with six equivalent MgTa12 cuboctahedra, edges with twelve equivalent TaMg4Ta8 cuboctahedra, faces with four equivalent MgTa12 cuboctahedra, and facesmore »
- Publication Date:
- Other Number(s):
- mp-1185998
- 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-Ta; MgTa3; crystal structure
- OSTI Identifier:
- 1718677
- DOI:
- https://doi.org/10.17188/1718677
Citation Formats
Materials Data on MgTa3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718677.
Materials Data on MgTa3 by Materials Project. United States. doi:https://doi.org/10.17188/1718677
2020.
"Materials Data on MgTa3 by Materials Project". United States. doi:https://doi.org/10.17188/1718677. https://www.osti.gov/servlets/purl/1718677. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1718677,
title = {Materials Data on MgTa3 by Materials Project},
abstractNote = {MgTa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ta atoms to form MgTa12 cuboctahedra that share corners with six equivalent MgTa12 cuboctahedra, corners with twelve TaMg4Ta8 cuboctahedra, edges with eighteen TaMg4Ta8 cuboctahedra, faces with eight equivalent MgTa12 cuboctahedra, and faces with twelve TaMg4Ta8 cuboctahedra. There are six shorter (2.98 Å) and six longer (2.99 Å) Mg–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Mg and eight Ta atoms to form TaMg4Ta8 cuboctahedra that share corners with four equivalent MgTa12 cuboctahedra, corners with fourteen TaMg4Ta8 cuboctahedra, edges with six equivalent MgTa12 cuboctahedra, edges with twelve TaMg4Ta8 cuboctahedra, faces with four equivalent MgTa12 cuboctahedra, and faces with sixteen TaMg4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.90–3.05 Å. In the second Ta site, Ta is bonded to four equivalent Mg and eight equivalent Ta atoms to form TaMg4Ta8 cuboctahedra that share corners with four equivalent MgTa12 cuboctahedra, corners with fourteen TaMg4Ta8 cuboctahedra, edges with six equivalent MgTa12 cuboctahedra, edges with twelve equivalent TaMg4Ta8 cuboctahedra, faces with four equivalent MgTa12 cuboctahedra, and faces with sixteen TaMg4Ta8 cuboctahedra.},
doi = {10.17188/1718677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}