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

Abstract

CoMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the fourth Mo3+ site, Mo3+ is bonded to six S2- atoms to formmore » distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–S bond distances ranging from 2.35–2.62 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–S bond distances ranging from 2.31–2.37 Å. In the second Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–S bond distances ranging from 2.30–2.38 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1192773
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; Co(MoS2)2; Co-Mo-S
OSTI Identifier:
1680853
DOI:
https://doi.org/10.17188/1680853

Citation Formats

The Materials Project. Materials Data on Co(MoS2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680853.
The Materials Project. Materials Data on Co(MoS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680853
The Materials Project. 2019. "Materials Data on Co(MoS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680853. https://www.osti.gov/servlets/purl/1680853. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680853,
title = {Materials Data on Co(MoS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the fourth Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–S bond distances ranging from 2.35–2.62 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–S bond distances ranging from 2.31–2.37 Å. In the second Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–S bond distances ranging from 2.30–2.38 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms.},
doi = {10.17188/1680853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}