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Title: Materials Data on Na2Si2S5 by Materials Project

Abstract

Na2Si2S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two 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 2.96–3.39 Å. In the second 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 2.88–3.45 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.06–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.08–2.17 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Na1+ and two Si4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom.more » In the fourth S2- site, S2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing SNa3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-18104
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; Na2Si2S5; Na-S-Si
OSTI Identifier:
1192904
DOI:
https://doi.org/10.17188/1192904

Citation Formats

The Materials Project. Materials Data on Na2Si2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192904.
The Materials Project. Materials Data on Na2Si2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1192904
The Materials Project. 2020. "Materials Data on Na2Si2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1192904. https://www.osti.gov/servlets/purl/1192904. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192904,
title = {Materials Data on Na2Si2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Si2S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two 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 2.96–3.39 Å. In the second 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 2.88–3.45 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.06–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form corner-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.08–2.17 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Na1+ and two Si4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing SNa3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1192904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}