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Title: Materials Data on Ti2CuS4 by Materials Project

Abstract

CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.46 Å. 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 56°. All Cu–S bond lengths are 2.25 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3951
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:
1207666
DOI:
10.17188/1207666

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti2CuS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207666.
Persson, Kristin, & Project, Materials. Materials Data on Ti2CuS4 by Materials Project. United States. doi:10.17188/1207666.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti2CuS4 by Materials Project". United States. doi:10.17188/1207666. https://www.osti.gov/servlets/purl/1207666. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207666,
title = {Materials Data on Ti2CuS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.46 Å. 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 56°. All Cu–S bond lengths are 2.25 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.},
doi = {10.17188/1207666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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