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Title: Materials Data on Sb6H3CCl13O10 by Materials Project

Abstract

CH2Cl2Sb6HO10Cl11 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and two Sb6HO10Cl11 clusters. In each Sb6HO10Cl11 cluster, there are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.03–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.45 Å. There are one shorter (2.31 Å) and one longer (2.33 Å)more » Sb–Cl bond lengths. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to five O2- and one Cl1- atom to form a mixture of edge and corner-sharing SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.18 Å. The Sb–Cl bond length is 2.34 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.42 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 1.97–2.22 Å. Both Sb–Cl bond lengths are 2.33 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb+4.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-708066
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sb6H3CCl13O10; C-Cl-H-O-Sb
OSTI Identifier:
1286543
DOI:
10.17188/1286543

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sb6H3CCl13O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286543.
Persson, Kristin, & Project, Materials. Materials Data on Sb6H3CCl13O10 by Materials Project. United States. doi:10.17188/1286543.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sb6H3CCl13O10 by Materials Project". United States. doi:10.17188/1286543. https://www.osti.gov/servlets/purl/1286543. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286543,
title = {Materials Data on Sb6H3CCl13O10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CH2Cl2Sb6HO10Cl11 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and two Sb6HO10Cl11 clusters. In each Sb6HO10Cl11 cluster, there are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.03–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.45 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to five O2- and one Cl1- atom to form a mixture of edge and corner-sharing SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.18 Å. The Sb–Cl bond length is 2.34 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.42 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 1.97–2.22 Å. Both Sb–Cl bond lengths are 2.33 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb+4.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom.},
doi = {10.17188/1286543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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