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Title: Materials Data on SbC(Cl2O)2 by Materials Project

Abstract

CSb(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CSb(OCl2)2 clusters. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Sb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. 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 single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. Inmore » one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. 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 single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-558165
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; SbC(Cl2O)2; C-Cl-O-Sb
OSTI Identifier:
1270196
DOI:
https://doi.org/10.17188/1270196

Citation Formats

The Materials Project. Materials Data on SbC(Cl2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270196.
The Materials Project. Materials Data on SbC(Cl2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270196
The Materials Project. 2020. "Materials Data on SbC(Cl2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270196. https://www.osti.gov/servlets/purl/1270196. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270196,
title = {Materials Data on SbC(Cl2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CSb(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CSb(OCl2)2 clusters. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Sb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. 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 single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. 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 single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.},
doi = {10.17188/1270196},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}