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Title: Materials Data on Na2(ReS2)3 by Materials Project

Abstract

Na2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.33 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.33 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.41 Å. 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 a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spreadmore » of Re–S bond distances ranging from 2.41–2.44 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded to three Na1+ and two Re+3.33+ atoms to form distorted edge-sharing SNa3Re2 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.11 Å.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1266302
Report Number(s):
mp-541895
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na2(ReS2)3; Na-Re-S

Citation Formats

The Materials Project. Materials Data on Na2(ReS2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266302.
The Materials Project. Materials Data on Na2(ReS2)3 by Materials Project. United States. https://doi.org/10.17188/1266302
The Materials Project. Wed . "Materials Data on Na2(ReS2)3 by Materials Project". United States. https://doi.org/10.17188/1266302. https://www.osti.gov/servlets/purl/1266302.
@article{osti_1266302,
title = {Materials Data on Na2(ReS2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.33 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.33 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.41 Å. 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 a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the third 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 2.41–2.44 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded to three Na1+ and two Re+3.33+ atoms to form distorted edge-sharing SNa3Re2 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.11 Å.},
doi = {10.17188/1266302},
url = {https://www.osti.gov/biblio/1266302}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}