DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TiCrS2 by Materials Project

Abstract

TiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.49 Å. Cr2+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cr–S bond lengths are 2.46 Å. S2- is bonded to three equivalent Ti2+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing STi3Cr3 pentagonal pyramids.

Publication Date:
Other Number(s):
mp-1216903
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; TiCrS2; Cr-S-Ti
OSTI Identifier:
1749553
DOI:
https://doi.org/10.17188/1749553

Citation Formats

The Materials Project. Materials Data on TiCrS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749553.
The Materials Project. Materials Data on TiCrS2 by Materials Project. United States. doi:https://doi.org/10.17188/1749553
The Materials Project. 2020. "Materials Data on TiCrS2 by Materials Project". United States. doi:https://doi.org/10.17188/1749553. https://www.osti.gov/servlets/purl/1749553. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749553,
title = {Materials Data on TiCrS2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.49 Å. Cr2+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cr–S bond lengths are 2.46 Å. S2- is bonded to three equivalent Ti2+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing STi3Cr3 pentagonal pyramids.},
doi = {10.17188/1749553},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}