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Title: Materials Data on Ti3NiS6 by Materials Project

Abstract

Ti3NiS6 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 NiS6 octahedra, edges with six TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.42 Å) and three longer (2.46 Å) Ti–S bond lengths. 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 NiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.44 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Ni2+ atom.

Publication Date:
Other Number(s):
mp-13994
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; Ti3NiS6; Ni-S-Ti
OSTI Identifier:
1189865
DOI:
https://doi.org/10.17188/1189865

Citation Formats

The Materials Project. Materials Data on Ti3NiS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189865.
The Materials Project. Materials Data on Ti3NiS6 by Materials Project. United States. doi:https://doi.org/10.17188/1189865
The Materials Project. 2020. "Materials Data on Ti3NiS6 by Materials Project". United States. doi:https://doi.org/10.17188/1189865. https://www.osti.gov/servlets/purl/1189865. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1189865,
title = {Materials Data on Ti3NiS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3NiS6 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 NiS6 octahedra, edges with six TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.42 Å) and three longer (2.46 Å) Ti–S bond lengths. 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 NiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.44 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Ni2+ atom.},
doi = {10.17188/1189865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}