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Title: Materials Data on La9Mn5S21 by Materials Project

Abstract

La9Mn5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six 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 2.89–3.33 Å. In the second 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 2.88–3.15 Å. In the third 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 2.90–3.32 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 2.87–3.32 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 2.88–3.14 Å. In the sixth 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 2.91–3.31 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bondedmore » in a tetrahedral geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.21–2.27 Å. In the second Mn3+ site, Mn3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.21–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.43 Å) and three longer (2.57 Å) Mn–S bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. In the sixth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Mn3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Mn3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Mn3+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Mn3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Mn3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Mn3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224522
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; La9Mn5S21; La-Mn-S
OSTI Identifier:
1677336
DOI:
https://doi.org/10.17188/1677336

Citation Formats

The Materials Project. Materials Data on La9Mn5S21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677336.
The Materials Project. Materials Data on La9Mn5S21 by Materials Project. United States. doi:https://doi.org/10.17188/1677336
The Materials Project. 2020. "Materials Data on La9Mn5S21 by Materials Project". United States. doi:https://doi.org/10.17188/1677336. https://www.osti.gov/servlets/purl/1677336. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677336,
title = {Materials Data on La9Mn5S21 by Materials Project},
author = {The Materials Project},
abstractNote = {La9Mn5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six 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 2.89–3.33 Å. In the second 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 2.88–3.15 Å. In the third 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 2.90–3.32 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 2.87–3.32 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 2.88–3.14 Å. In the sixth 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 2.91–3.31 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.21–2.27 Å. In the second Mn3+ site, Mn3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.21–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.43 Å) and three longer (2.57 Å) Mn–S bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. In the sixth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Mn3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Mn3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Mn3+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Mn3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Mn3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Mn3+ atom.},
doi = {10.17188/1677336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}