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

Title: Materials Data on Ti(MoS2)2 by Materials Project

Abstract

Ti(MoS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Mo2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1025173
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; Ti(MoS2)2; Mo-S-Ti
OSTI Identifier:
1355390
DOI:
https://doi.org/10.17188/1355390

Citation Formats

The Materials Project. Materials Data on Ti(MoS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355390.
The Materials Project. Materials Data on Ti(MoS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1355390
The Materials Project. 2020. "Materials Data on Ti(MoS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1355390. https://www.osti.gov/servlets/purl/1355390. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1355390,
title = {Materials Data on Ti(MoS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(MoS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Mo2+ atoms.},
doi = {10.17188/1355390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}