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Title: Materials Data on Sb8Cl27F13 by Materials Project

Abstract

SbCl3Sb3Cl10F3(Sb2Cl7F5)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one antimony trichloride molecule; one Sb3Cl10F3 cluster; and one Sb2Cl7F5 ribbon oriented in the (1, 0, 0) direction. In the Sb3Cl10F3 cluster, there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted octahedral geometry to four Cl1- and two F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.35–2.44 Å. There is one shorter (1.94 Å) and one longer (2.03 Å) Sb–F bond length. In the second Sb5+ site, Sb5+ is bonded in a 1-coordinate geometry to two Cl1- and two F1- atoms. There are one shorter (2.37 Å) and one longer (2.87 Å) Sb–Cl bond lengths. There are one shorter (1.92 Å) and one longer (2.48 Å) Sb–F bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.33–2.51 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cl1- and one F1- atom. There are one shorter (2.03 Å) and one longer (2.91more » Å) Cl–Cl bond lengths. The Cl–F bond length is 3.40 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cl1- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ and one Cl1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the Sb2Cl7F5 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to three Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.86 Å. There are a spread of Sb–F bond distances ranging from 1.90–1.92 Å. In the second Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Sb–Cl bond length is 2.34 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Sb–F bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Sb–Cl bond length is 2.39 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Sb–F bond length. In the fourth Sb5+ site, Sb5+ is bonded in a distorted trigonal bipyramidal geometry to two Cl1- and three F1- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.88–1.95 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.00 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.00 Å. There are one shorter (3.30 Å) and one longer (3.50 Å) Cl–F bond lengths. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- and one F1- atom. The Cl–F bond length is 3.20 Å. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb5+ and one Cl1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.01 Å. There are one shorter (3.31 Å) and one longer (3.33 Å) Cl–F bond lengths. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cl1- and one F1- atom. The Cl–Cl bond length is 2.02 Å. The Cl–F bond length is 3.39 Å. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Cl1- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Cl1- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-675493
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; Sb8Cl27F13; Cl-F-Sb
OSTI Identifier:
1282725
DOI:
https://doi.org/10.17188/1282725

Citation Formats

The Materials Project. Materials Data on Sb8Cl27F13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282725.
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The Materials Project. Materials Data on Sb8Cl27F13 by Materials Project. United States. doi:https://doi.org/10.17188/1282725
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The Materials Project. 2020. "Materials Data on Sb8Cl27F13 by Materials Project". United States. doi:https://doi.org/10.17188/1282725. https://www.osti.gov/servlets/purl/1282725. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1282725,
title = {Materials Data on Sb8Cl27F13 by Materials Project},
author = {The Materials Project},
abstractNote = {SbCl3Sb3Cl10F3(Sb2Cl7F5)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one antimony trichloride molecule; one Sb3Cl10F3 cluster; and one Sb2Cl7F5 ribbon oriented in the (1, 0, 0) direction. In the Sb3Cl10F3 cluster, there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted octahedral geometry to four Cl1- and two F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.35–2.44 Å. There is one shorter (1.94 Å) and one longer (2.03 Å) Sb–F bond length. In the second Sb5+ site, Sb5+ is bonded in a 1-coordinate geometry to two Cl1- and two F1- atoms. There are one shorter (2.37 Å) and one longer (2.87 Å) Sb–Cl bond lengths. There are one shorter (1.92 Å) and one longer (2.48 Å) Sb–F bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.33–2.51 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cl1- and one F1- atom. There are one shorter (2.03 Å) and one longer (2.91 Å) Cl–Cl bond lengths. The Cl–F bond length is 3.40 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cl1- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ and one Cl1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the Sb2Cl7F5 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to three Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.86 Å. There are a spread of Sb–F bond distances ranging from 1.90–1.92 Å. In the second Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Sb–Cl bond length is 2.34 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Sb–F bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Sb–Cl bond length is 2.39 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Sb–F bond length. In the fourth Sb5+ site, Sb5+ is bonded in a distorted trigonal bipyramidal geometry to two Cl1- and three F1- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.88–1.95 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.00 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.00 Å. There are one shorter (3.30 Å) and one longer (3.50 Å) Cl–F bond lengths. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- and one F1- atom. The Cl–F bond length is 3.20 Å. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb5+ and one Cl1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.01 Å. There are one shorter (3.31 Å) and one longer (3.33 Å) Cl–F bond lengths. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cl1- and one F1- atom. The Cl–Cl bond length is 2.02 Å. The Cl–F bond length is 3.39 Å. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Cl1- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Cl1- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom.},
doi = {10.17188/1282725},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1282725
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