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Title: Materials Data on Sb2H8C3SCl6O5 by Materials Project

Abstract

CH2CH3CSb2H3SO5Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules, four methane molecules, and four CSb2H3SO5Cl6 clusters. In each CSb2H3SO5Cl6 cluster, C+1.33+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form SbCl3O3 octahedra that share a cornercorner with one CH3O tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. There are a spread of Sb–Cl bond distances ranging from 2.34–2.36 Å. In the second Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form SbCl3O3 octahedra that share a cornercorner with one CH3O tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.17 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are three inequivalent H1+ sites.more » In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one C+1.33+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-1200711
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; Sb2H8C3SCl6O5; C-Cl-H-O-S-Sb
OSTI Identifier:
1662445
DOI:
https://doi.org/10.17188/1662445

Citation Formats

The Materials Project. Materials Data on Sb2H8C3SCl6O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662445.
The Materials Project. Materials Data on Sb2H8C3SCl6O5 by Materials Project. United States. doi:https://doi.org/10.17188/1662445
The Materials Project. 2020. "Materials Data on Sb2H8C3SCl6O5 by Materials Project". United States. doi:https://doi.org/10.17188/1662445. https://www.osti.gov/servlets/purl/1662445. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1662445,
title = {Materials Data on Sb2H8C3SCl6O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CH2CH3CSb2H3SO5Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules, four methane molecules, and four CSb2H3SO5Cl6 clusters. In each CSb2H3SO5Cl6 cluster, C+1.33+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form SbCl3O3 octahedra that share a cornercorner with one CH3O tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. There are a spread of Sb–Cl bond distances ranging from 2.34–2.36 Å. In the second Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form SbCl3O3 octahedra that share a cornercorner with one CH3O tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.17 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one C+1.33+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1662445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}