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Title: Materials Data on K8Rb2Hg15(GeS4)10 by Materials Project

Abstract

Rb2K8Hg15(GeS4)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.92 Å. There are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the fifth K1+ site, K1+ is bondedmore » in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. There are fifteen inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the seventh Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.87 Å. In the eighth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.87 Å. In the ninth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the tenth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the eleventh Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the twelfth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the thirteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the fourteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.30 Å) Hg–S bond lengths. In the fifteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.30 Å) Hg–S bond lengths. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.29 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+, two Hg2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two Hg2+, and one Ge4+ atom. The S–Ge bond length is 2.26 Å. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Hg2+, and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Hg2+, and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. The S–Ge bond length is 2.29 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1224162
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; K8Rb2Hg15(GeS4)10; Ge-Hg-K-Rb-S
OSTI Identifier:
1679138
DOI:
https://doi.org/10.17188/1679138

Citation Formats

The Materials Project. Materials Data on K8Rb2Hg15(GeS4)10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679138.
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The Materials Project. Materials Data on K8Rb2Hg15(GeS4)10 by Materials Project. United States. doi:https://doi.org/10.17188/1679138
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The Materials Project. 2020. "Materials Data on K8Rb2Hg15(GeS4)10 by Materials Project". United States. doi:https://doi.org/10.17188/1679138. https://www.osti.gov/servlets/purl/1679138. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1679138,
title = {Materials Data on K8Rb2Hg15(GeS4)10 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2K8Hg15(GeS4)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.92 Å. There are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. There are fifteen inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the seventh Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.87 Å. In the eighth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.87 Å. In the ninth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the tenth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the eleventh Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the twelfth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the thirteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the fourteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.30 Å) Hg–S bond lengths. In the fifteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.30 Å) Hg–S bond lengths. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.29 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+, two Hg2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two Hg2+, and one Ge4+ atom. The S–Ge bond length is 2.26 Å. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Hg2+, and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Hg2+, and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. The S–Ge bond length is 2.29 Å.},
doi = {10.17188/1679138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1679138
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