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Title: Materials Data on Ti(CrS2)2 by Materials Project

Abstract

Ti(CrS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spreadmore » of Cr–S bond distances ranging from 2.39–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cr2+ atoms. In the second S2- site, S2- is bonded to one Ti4+ and four Cr2+ atoms to form distorted edge-sharing STiCr4 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cr2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cr2+ atoms.« less

Publication Date:
Other Number(s):
mp-1217360
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; Ti(CrS2)2; Cr-S-Ti
OSTI Identifier:
1759400
DOI:
https://doi.org/10.17188/1759400

Citation Formats

The Materials Project. Materials Data on Ti(CrS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759400.
The Materials Project. Materials Data on Ti(CrS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1759400
The Materials Project. 2020. "Materials Data on Ti(CrS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1759400. https://www.osti.gov/servlets/purl/1759400. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759400,
title = {Materials Data on Ti(CrS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(CrS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cr2+ atoms. In the second S2- site, S2- is bonded to one Ti4+ and four Cr2+ atoms to form distorted edge-sharing STiCr4 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cr2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cr2+ atoms.},
doi = {10.17188/1759400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}