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Title: Materials Data on Sm9Al(SiS7)3 by Materials Project

Abstract

Sm9Al(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.02 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.28 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.13 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.04 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.28 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bondedmore » in an octahedral geometry to six S2- atoms. There are three shorter (2.44 Å) and three longer (2.50 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.43 Å) and three longer (2.50 Å) Al–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219290
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; Sm9Al(SiS7)3; Al-S-Si-Sm
OSTI Identifier:
1739191
DOI:
https://doi.org/10.17188/1739191

Citation Formats

The Materials Project. Materials Data on Sm9Al(SiS7)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1739191.
The Materials Project. Materials Data on Sm9Al(SiS7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1739191
The Materials Project. 2020. "Materials Data on Sm9Al(SiS7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1739191. https://www.osti.gov/servlets/purl/1739191. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1739191,
title = {Materials Data on Sm9Al(SiS7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm9Al(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.02 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.28 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.13 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.04 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.28 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.44 Å) and three longer (2.50 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.43 Å) and three longer (2.50 Å) Al–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom.},
doi = {10.17188/1739191},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}