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Title: Materials Data on Ho12Si5S28 by Materials Project

Abstract

Ho12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.03 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.99 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.98 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.04 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.68–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.05 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eightmore » S2- atoms. There are a spread of Ho–S bond distances ranging from 2.65–3.08 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.24 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.24 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.23 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. There are five 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 2.10–2.16 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 2.11–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fourteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fifteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the sixteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-fourth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-sixth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-seventh S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1224521
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; Ho12Si5S28; Ho-S-Si
OSTI Identifier:
1744369
DOI:
https://doi.org/10.17188/1744369

Citation Formats

The Materials Project. Materials Data on Ho12Si5S28 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744369.
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The Materials Project. Materials Data on Ho12Si5S28 by Materials Project. United States. doi:https://doi.org/10.17188/1744369
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The Materials Project. 2020. "Materials Data on Ho12Si5S28 by Materials Project". United States. doi:https://doi.org/10.17188/1744369. https://www.osti.gov/servlets/purl/1744369. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1744369,
title = {Materials Data on Ho12Si5S28 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.03 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.99 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.98 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.04 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.68–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.05 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.65–3.08 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.24 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.24 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.23 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. There are five 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 2.10–2.16 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 2.11–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fourteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fifteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the sixteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-fourth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-sixth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-seventh S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms.},
doi = {10.17188/1744369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1744369
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