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

Abstract

Ti(CrS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ti–S bond distances ranging from 2.36–2.84 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–S bond distances ranging from 2.37–2.53 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–S bond distances ranging from 2.38–2.57 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ti4+ and four Cr2+ atoms to form distorted corner-sharing STi2Cr4 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and twomore » equivalent Cr2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Cr2+ atoms.« less

Publication Date:
Other Number(s):
mp-676144
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:
1282950
DOI:
https://doi.org/10.17188/1282950

Citation Formats

The Materials Project. Materials Data on Ti(CrS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282950.
The Materials Project. Materials Data on Ti(CrS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282950
The Materials Project. 2020. "Materials Data on Ti(CrS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282950. https://www.osti.gov/servlets/purl/1282950. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1282950,
title = {Materials Data on Ti(CrS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(CrS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ti–S bond distances ranging from 2.36–2.84 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–S bond distances ranging from 2.37–2.53 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–S bond distances ranging from 2.38–2.57 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ti4+ and four Cr2+ atoms to form distorted corner-sharing STi2Cr4 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cr2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Cr2+ atoms.},
doi = {10.17188/1282950},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}