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Title: Materials Data on Na6Sn2S7 by Materials Project

Abstract

Na6Sn2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four 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 2.88–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.46 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.85–3.10 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one NaS6 octahedra, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one NaS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. There aremore » four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Na1+ and one Sn4+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of edge and corner-sharing SNa5Sn octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4907
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na6Sn2S7; Na-S-Sn
OSTI Identifier:
1208481
DOI:
10.17188/1208481

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na6Sn2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208481.
Persson, Kristin, & Project, Materials. Materials Data on Na6Sn2S7 by Materials Project. United States. doi:10.17188/1208481.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na6Sn2S7 by Materials Project". United States. doi:10.17188/1208481. https://www.osti.gov/servlets/purl/1208481. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1208481,
title = {Materials Data on Na6Sn2S7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na6Sn2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four 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 2.88–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.46 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.85–3.10 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one NaS6 octahedra, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one NaS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Na1+ and one Sn4+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of edge and corner-sharing SNa5Sn octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms.},
doi = {10.17188/1208481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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