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

Abstract

Cu(Mo3S4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.52 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonalmore » pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.50 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.47 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.46 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675745
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; Cu(Mo3S4)2; Cu-Mo-S
OSTI Identifier:
1282822
DOI:
https://doi.org/10.17188/1282822

Citation Formats

The Materials Project. Materials Data on Cu(Mo3S4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282822.
The Materials Project. Materials Data on Cu(Mo3S4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282822
The Materials Project. 2020. "Materials Data on Cu(Mo3S4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282822. https://www.osti.gov/servlets/purl/1282822. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282822,
title = {Materials Data on Cu(Mo3S4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(Mo3S4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.52 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.50 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.47 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.46 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.},
doi = {10.17188/1282822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}