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Title: Materials Data on Ti3FeS6 by Materials Project

Abstract

Ti3FeS6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent TiS6 octahedra, edges with three equivalent TiS6 octahedra, edges with three equivalent FeS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ti–S bond lengths are 2.45 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Fe–S bond lengths are 2.45 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Fe2+ atom.

Publication Date:
Other Number(s):
mp-16335
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; Ti3FeS6; Fe-S-Ti
OSTI Identifier:
1191822
DOI:
10.17188/1191822

Citation Formats

The Materials Project. Materials Data on Ti3FeS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191822.
The Materials Project. Materials Data on Ti3FeS6 by Materials Project. United States. doi:10.17188/1191822.
The Materials Project. 2020. "Materials Data on Ti3FeS6 by Materials Project". United States. doi:10.17188/1191822. https://www.osti.gov/servlets/purl/1191822. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1191822,
title = {Materials Data on Ti3FeS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3FeS6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent TiS6 octahedra, edges with three equivalent TiS6 octahedra, edges with three equivalent FeS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ti–S bond lengths are 2.45 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Fe–S bond lengths are 2.45 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Fe2+ atom.},
doi = {10.17188/1191822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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