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Title: Materials Data on Ti2CuS4 by Materials Project

Abstract

CuTi2S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–S bond distances ranging from 2.41–2.61 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cu–S bond distances ranging from 2.42–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ti+3.50+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.

Publication Date:
Other Number(s):
mp-1101637
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; Ti2CuS4; Cu-S-Ti
OSTI Identifier:
1655360
DOI:
https://doi.org/10.17188/1655360

Citation Formats

The Materials Project. Materials Data on Ti2CuS4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1655360.
The Materials Project. Materials Data on Ti2CuS4 by Materials Project. United States. doi:https://doi.org/10.17188/1655360
The Materials Project. 2018. "Materials Data on Ti2CuS4 by Materials Project". United States. doi:https://doi.org/10.17188/1655360. https://www.osti.gov/servlets/purl/1655360. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1655360,
title = {Materials Data on Ti2CuS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuTi2S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–S bond distances ranging from 2.41–2.61 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cu–S bond distances ranging from 2.42–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ti+3.50+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.},
doi = {10.17188/1655360},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}