U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu2(ReS2)3 by Materials Project
Abstract
Cu2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (3.19 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.82 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted bent 150more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199685
- 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; Cu2(ReS2)3; Cu-Re-S
- OSTI Identifier:
- 1663548
- DOI:
- https://doi.org/10.17188/1663548
Citation Formats
The Materials Project. Materials Data on Cu2(ReS2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663548.
The Materials Project. Materials Data on Cu2(ReS2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1663548
The Materials Project. 2020.
"Materials Data on Cu2(ReS2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1663548. https://www.osti.gov/servlets/purl/1663548. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1663548,
title = {Materials Data on Cu2(ReS2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (3.19 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.82 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–3.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Re+3.33+, two Cu1+, and one S2- atom. The S–S bond length is 2.24 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded to two Re+3.33+ and two Cu1+ atoms to form distorted corner-sharing SCu2Re2 tetrahedra.},
doi = {10.17188/1663548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}