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Title: Materials Data on V4Cu3S8 by Materials Project

Abstract

V4Cu3S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.44 Å. In the second V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form distorted edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.53 Å. In the third V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form distorted edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.52 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.25+ and one Cu1+ atom to form distorted corner-sharing SV3Cu trigonal pyramids. Inmore » the second S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.25+ and two Cu1+ atoms. In the third S2- site, S2- is bonded to three V+3.25+ and one Cu1+ atom to form distorted corner-sharing SV3Cu trigonal pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three V+3.25+ and three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.25+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.25+ and two equivalent Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29211
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; V4Cu3S8; Cu-S-V
OSTI Identifier:
1203585
DOI:
https://doi.org/10.17188/1203585

Citation Formats

The Materials Project. Materials Data on V4Cu3S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203585.
The Materials Project. Materials Data on V4Cu3S8 by Materials Project. United States. doi:https://doi.org/10.17188/1203585
The Materials Project. 2020. "Materials Data on V4Cu3S8 by Materials Project". United States. doi:https://doi.org/10.17188/1203585. https://www.osti.gov/servlets/purl/1203585. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1203585,
title = {Materials Data on V4Cu3S8 by Materials Project},
author = {The Materials Project},
abstractNote = {V4Cu3S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.44 Å. In the second V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form distorted edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.53 Å. In the third V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form distorted edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.52 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.25+ and one Cu1+ atom to form distorted corner-sharing SV3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.25+ and two Cu1+ atoms. In the third S2- site, S2- is bonded to three V+3.25+ and one Cu1+ atom to form distorted corner-sharing SV3Cu trigonal pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three V+3.25+ and three Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.25+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V+3.25+ and two equivalent Cu1+ atoms.},
doi = {10.17188/1203585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}