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Title: Materials Data on Ti4CuS8 by Materials Project

Abstract

Ti4CuS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.47 Å) Ti–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti+3.75+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STi3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms.

Publication Date:
Other Number(s):
mp-1217123
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; Ti4CuS8; Cu-S-Ti
OSTI Identifier:
1663027
DOI:
https://doi.org/10.17188/1663027

Citation Formats

The Materials Project. Materials Data on Ti4CuS8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663027.
The Materials Project. Materials Data on Ti4CuS8 by Materials Project. United States. doi:https://doi.org/10.17188/1663027
The Materials Project. 2019. "Materials Data on Ti4CuS8 by Materials Project". United States. doi:https://doi.org/10.17188/1663027. https://www.osti.gov/servlets/purl/1663027. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663027,
title = {Materials Data on Ti4CuS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4CuS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.47 Å) Ti–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti+3.75+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STi3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms.},
doi = {10.17188/1663027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}