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Title: Materials Data on TaCo4Mo by Materials Project

Abstract

TaMoCo4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to one Mo and twelve Co atoms. The Ta–Mo bond length is 2.84 Å. There are a spread of Ta–Co bond distances ranging from 2.72–2.85 Å. Mo is bonded in a 1-coordinate geometry to one Ta, three equivalent Mo, and twelve Co atoms. All Mo–Mo bond lengths are 2.86 Å. There are a spread of Mo–Co bond distances ranging from 2.71–2.79 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the third Co site, Co is bonded to three equivalent Ta,more » three equivalent Mo, and six Co atoms to form CoTa3Co6Mo3 cuboctahedra that share corners with eighteen CoCo6Mo6 cuboctahedra, edges with six equivalent CoTa3Co6Mo3 cuboctahedra, and faces with eighteen CoCo6Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.39 Å) Co–Co bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1218042
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; TaCo4Mo; Co-Mo-Ta
OSTI Identifier:
1758423
DOI:
https://doi.org/10.17188/1758423

Citation Formats

The Materials Project. Materials Data on TaCo4Mo by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758423.
The Materials Project. Materials Data on TaCo4Mo by Materials Project. United States. doi:https://doi.org/10.17188/1758423
The Materials Project. 2020. "Materials Data on TaCo4Mo by Materials Project". United States. doi:https://doi.org/10.17188/1758423. https://www.osti.gov/servlets/purl/1758423. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758423,
title = {Materials Data on TaCo4Mo by Materials Project},
author = {The Materials Project},
abstractNote = {TaMoCo4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to one Mo and twelve Co atoms. The Ta–Mo bond length is 2.84 Å. There are a spread of Ta–Co bond distances ranging from 2.72–2.85 Å. Mo is bonded in a 1-coordinate geometry to one Ta, three equivalent Mo, and twelve Co atoms. All Mo–Mo bond lengths are 2.86 Å. There are a spread of Mo–Co bond distances ranging from 2.71–2.79 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the third Co site, Co is bonded to three equivalent Ta, three equivalent Mo, and six Co atoms to form CoTa3Co6Mo3 cuboctahedra that share corners with eighteen CoCo6Mo6 cuboctahedra, edges with six equivalent CoTa3Co6Mo3 cuboctahedra, and faces with eighteen CoCo6Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.39 Å) Co–Co bond lengths.},
doi = {10.17188/1758423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}