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Title: Materials Data on Ta3FeS6 by Materials Project

Abstract

FeTa3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent FeS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.46 Å) and three longer (2.50 Å) Ta–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.32 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Fe3+ atom.

Publication Date:
Other Number(s):
mp-1189616
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ta3FeS6; Fe-S-Ta
OSTI Identifier:
1652060
DOI:
https://doi.org/10.17188/1652060

Citation Formats

The Materials Project. Materials Data on Ta3FeS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652060.
The Materials Project. Materials Data on Ta3FeS6 by Materials Project. United States. doi:https://doi.org/10.17188/1652060
The Materials Project. 2020. "Materials Data on Ta3FeS6 by Materials Project". United States. doi:https://doi.org/10.17188/1652060. https://www.osti.gov/servlets/purl/1652060. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1652060,
title = {Materials Data on Ta3FeS6 by Materials Project},
author = {The Materials Project},
abstractNote = {FeTa3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.49 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent FeS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.46 Å) and three longer (2.50 Å) Ta–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.32 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Fe3+ atom.},
doi = {10.17188/1652060},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}