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Title: Materials Data on Hg4H9C4S3O14F9 by Materials Project

Abstract

Hg4CH7S3O13(CF3)3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve fluoroform molecules; four water molecules; and two Hg4CH7S3O13 sheets oriented in the (0, 1, 0) direction. In each Hg4CH7S3O13 sheet, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.10 Å. There are a spread of Hg–O bond distances ranging from 2.14–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.10 Å. There are a spread of Hg–O bond distances ranging from 2.14–2.88 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one C4+ and three O2- atoms. The Hg–C bond length is 2.09 Å. There are a spread of Hg–O bond distances ranging from 2.16–3.01 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.09 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.92 Å. C4+ is bonded in a tetrahedralmore » geometry to four Hg2+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+1.33+ sites. In the first S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+1.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+1.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198517
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; Hg4H9C4S3O14F9; C-F-H-Hg-O-S
OSTI Identifier:
1722416
DOI:
https://doi.org/10.17188/1722416

Citation Formats

The Materials Project. Materials Data on Hg4H9C4S3O14F9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722416.
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The Materials Project. Materials Data on Hg4H9C4S3O14F9 by Materials Project. United States. doi:https://doi.org/10.17188/1722416
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The Materials Project. 2019. "Materials Data on Hg4H9C4S3O14F9 by Materials Project". United States. doi:https://doi.org/10.17188/1722416. https://www.osti.gov/servlets/purl/1722416. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1722416,
title = {Materials Data on Hg4H9C4S3O14F9 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg4CH7S3O13(CF3)3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve fluoroform molecules; four water molecules; and two Hg4CH7S3O13 sheets oriented in the (0, 1, 0) direction. In each Hg4CH7S3O13 sheet, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.10 Å. There are a spread of Hg–O bond distances ranging from 2.14–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.10 Å. There are a spread of Hg–O bond distances ranging from 2.14–2.88 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one C4+ and three O2- atoms. The Hg–C bond length is 2.09 Å. There are a spread of Hg–O bond distances ranging from 2.16–3.01 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.09 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.92 Å. C4+ is bonded in a tetrahedral geometry to four Hg2+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+1.33+ sites. In the first S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+1.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+1.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom.},
doi = {10.17188/1722416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}
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DOI: https://doi.org/10.17188/1722416
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