Materials Data on Ti2CoS4 by Materials Project
Abstract
Ti2CoS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CoS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.31 Å) and four longer (2.35 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing STi3Co2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Co2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1025269
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ti2CoS4; Co-S-Ti
- OSTI Identifier:
- 1355387
- DOI:
- https://doi.org/10.17188/1355387
Citation Formats
The Materials Project. Materials Data on Ti2CoS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355387.
The Materials Project. Materials Data on Ti2CoS4 by Materials Project. United States. doi:https://doi.org/10.17188/1355387
The Materials Project. 2020.
"Materials Data on Ti2CoS4 by Materials Project". United States. doi:https://doi.org/10.17188/1355387. https://www.osti.gov/servlets/purl/1355387. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1355387,
title = {Materials Data on Ti2CoS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2CoS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CoS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.31 Å) and four longer (2.35 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing STi3Co2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Co2+ atom.},
doi = {10.17188/1355387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}