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Title: 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 » with sixteen TaMg4Ta8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1185998
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; MgTa3; Mg-Ta
OSTI Identifier:
1718677
DOI:
https://doi.org/10.17188/1718677

Citation Formats

The Materials Project. Materials Data on MgTa3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718677.
The Materials Project. Materials Data on MgTa3 by Materials Project. United States. doi:https://doi.org/10.17188/1718677
The Materials Project. 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},
author = {The 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}
}