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Title: Materials Data on TiNbS4 by Materials Project

Abstract

TiNbS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TiNbS4 sheets oriented in the (1, 0, 0) direction. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent NbS6 octahedra. All Ti–S bond lengths are 2.44 Å. Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent TiS6 octahedra. There are two shorter (2.47 Å) and four longer (2.49 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.

Publication Date:
Other Number(s):
mp-34289
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; TiNbS4; Nb-S-Ti
OSTI Identifier:
1206758
DOI:
https://doi.org/10.17188/1206758

Citation Formats

The Materials Project. Materials Data on TiNbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206758.
The Materials Project. Materials Data on TiNbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1206758
The Materials Project. 2020. "Materials Data on TiNbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1206758. https://www.osti.gov/servlets/purl/1206758. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1206758,
title = {Materials Data on TiNbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNbS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TiNbS4 sheets oriented in the (1, 0, 0) direction. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent NbS6 octahedra. All Ti–S bond lengths are 2.44 Å. Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent TiS6 octahedra. There are two shorter (2.47 Å) and four longer (2.49 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.},
doi = {10.17188/1206758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}