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Title: Materials Data on La12Sn5S28 by Materials Project

Abstract

La12Sn5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.21 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.14 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.13 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.20 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.21 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.12 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eightmore » S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.23 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.37 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.37 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.81–3.23 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.22 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.37 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.44 Å. In the third Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.43 Å. In the fourth Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.36–2.44 Å. In the fifth Sn4+ site, Sn4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.58–2.62 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-sixth S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-seventh S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-eighth S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223580
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; La12Sn5S28; La-S-Sn
OSTI Identifier:
1753477
DOI:
https://doi.org/10.17188/1753477

Citation Formats

The Materials Project. Materials Data on La12Sn5S28 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753477.
The Materials Project. Materials Data on La12Sn5S28 by Materials Project. United States. doi:https://doi.org/10.17188/1753477
The Materials Project. 2020. "Materials Data on La12Sn5S28 by Materials Project". United States. doi:https://doi.org/10.17188/1753477. https://www.osti.gov/servlets/purl/1753477. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753477,
title = {Materials Data on La12Sn5S28 by Materials Project},
author = {The Materials Project},
abstractNote = {La12Sn5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.21 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.14 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.13 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.20 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.21 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.12 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.23 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.37 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.37 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.81–3.23 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.22 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.37 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.44 Å. In the third Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.43 Å. In the fourth Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.36–2.44 Å. In the fifth Sn4+ site, Sn4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.58–2.62 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sn4+ atom. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sn4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-sixth S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-seventh S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom. In the twenty-eighth S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Sn4+ atom.},
doi = {10.17188/1753477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}