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Title: Materials Data on Sb2Cl7O6 by Materials Project

Abstract

Sb2O6Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Sb2O6Cl7 clusters. In four of the Sb2O6Cl7 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.26 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.29 Å. All Sb–Cl bond lengths are 2.34 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bondmore » length is 1.42 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.52 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.53 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In four of the Sb2O6Cl7 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.28 Å. All Sb–Cl bond lengths are 2.34 Å. In the second Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.27 Å. There are two shorter (2.34 Å) and one longer (2.35 Å) Sb–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.52 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203379
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; Sb2Cl7O6; Cl-O-Sb
OSTI Identifier:
1714895
DOI:
https://doi.org/10.17188/1714895

Citation Formats

The Materials Project. Materials Data on Sb2Cl7O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714895.
The Materials Project. Materials Data on Sb2Cl7O6 by Materials Project. United States. doi:https://doi.org/10.17188/1714895
The Materials Project. 2020. "Materials Data on Sb2Cl7O6 by Materials Project". United States. doi:https://doi.org/10.17188/1714895. https://www.osti.gov/servlets/purl/1714895. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1714895,
title = {Materials Data on Sb2Cl7O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb2O6Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Sb2O6Cl7 clusters. In four of the Sb2O6Cl7 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.26 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.29 Å. All Sb–Cl bond lengths are 2.34 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.52 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.53 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In four of the Sb2O6Cl7 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.28 Å. All Sb–Cl bond lengths are 2.34 Å. In the second Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.27 Å. There are two shorter (2.34 Å) and one longer (2.35 Å) Sb–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.52 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom.},
doi = {10.17188/1714895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}