DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ta3CoS6 by Materials Project

Abstract

Ta3CoS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CoS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.47 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent CoS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.49 Å) Ta–S bond lengths. Co1+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Co–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.67+ and one Co1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1208409
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; Ta3CoS6; Co-S-Ta
OSTI Identifier:
1687395
DOI:
https://doi.org/10.17188/1687395

Citation Formats

The Materials Project. Materials Data on Ta3CoS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687395.
The Materials Project. Materials Data on Ta3CoS6 by Materials Project. United States. doi:https://doi.org/10.17188/1687395
The Materials Project. 2020. "Materials Data on Ta3CoS6 by Materials Project". United States. doi:https://doi.org/10.17188/1687395. https://www.osti.gov/servlets/purl/1687395. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1687395,
title = {Materials Data on Ta3CoS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3CoS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CoS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.47 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent CoS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.49 Å) Ta–S bond lengths. Co1+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Co–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.67+ and one Co1+ atom.},
doi = {10.17188/1687395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}