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

Title: Materials Data on Ti4CoS8 by Materials Project

Abstract

Ti4CoS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CoS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.38–2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CoS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.36 Å) and two longer (2.38 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Co2+ atom. In the second S2- site, S2-more » is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Co2+ atom.« less

Publication Date:
Other Number(s):
mp-1105097
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; Ti4CoS8; Co-S-Ti
OSTI Identifier:
1757610
DOI:
https://doi.org/10.17188/1757610

Citation Formats

The Materials Project. Materials Data on Ti4CoS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757610.
The Materials Project. Materials Data on Ti4CoS8 by Materials Project. United States. doi:https://doi.org/10.17188/1757610
The Materials Project. 2020. "Materials Data on Ti4CoS8 by Materials Project". United States. doi:https://doi.org/10.17188/1757610. https://www.osti.gov/servlets/purl/1757610. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757610,
title = {Materials Data on Ti4CoS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4CoS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CoS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.38–2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CoS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.36 Å) and two longer (2.38 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Co2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Co2+ atom.},
doi = {10.17188/1757610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}