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Title: Materials Data on Ca(Mo3S4)2 by Materials Project

Abstract

CaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with ten MoS5 trigonal bipyramids, edges with two equivalent MoS4 tetrahedra, and edges with two equivalent MoS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.64–3.04 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share corners with three equivalent CaS6 octahedra, corners with four equivalent MoS4 tetrahedra, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one MoS4 tetrahedra, and edges with three MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Mo–S bond distances ranging from 2.33–2.53 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share corners with two equivalent CaS6 octahedra, corners with two equivalent MoS4 tetrahedra, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, an edgeedge with one MoS4 tetrahedra, and edges with three MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range frommore » 63–73°. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to four S2- atoms to form distorted MoS4 tetrahedra that share corners with six MoS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, an edgeedge with one MoS4 tetrahedra, and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.33–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.33+ atoms.« less

Publication Date:
Other Number(s):
mp-1182754
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; Ca(Mo3S4)2; Ca-Mo-S
OSTI Identifier:
1677997
DOI:
https://doi.org/10.17188/1677997

Citation Formats

The Materials Project. Materials Data on Ca(Mo3S4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677997.
The Materials Project. Materials Data on Ca(Mo3S4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677997
The Materials Project. 2019. "Materials Data on Ca(Mo3S4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677997. https://www.osti.gov/servlets/purl/1677997. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1677997,
title = {Materials Data on Ca(Mo3S4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with ten MoS5 trigonal bipyramids, edges with two equivalent MoS4 tetrahedra, and edges with two equivalent MoS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.64–3.04 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share corners with three equivalent CaS6 octahedra, corners with four equivalent MoS4 tetrahedra, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one MoS4 tetrahedra, and edges with three MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Mo–S bond distances ranging from 2.33–2.53 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share corners with two equivalent CaS6 octahedra, corners with two equivalent MoS4 tetrahedra, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, an edgeedge with one MoS4 tetrahedra, and edges with three MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to four S2- atoms to form distorted MoS4 tetrahedra that share corners with six MoS5 trigonal bipyramids, an edgeedge with one CaS6 octahedra, an edgeedge with one MoS4 tetrahedra, and edges with two MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.33–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.33+ atoms.},
doi = {10.17188/1677997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}