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Title: Materials Data on Sb5IO7 by Materials Project

Abstract

Sb5O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There is one shorter (1.96 Å) and one longer (1.98 Å) Sb–O bond length. The Sb–I bond length is 2.94 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. There are one shorter (3.12 Å) and one longer (3.54 Å) Sb–I bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.89–2.19 Å. In the sixth Sb3+ site,more » Sb3+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.09 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted water-like geometry to one O2- and one I1- atom. The Sb–O bond length is 2.01 Å. The Sb–I bond length is 2.75 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.41 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.02–2.73 Å. The Sb–I bond length is 3.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.63 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.75 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.59 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.43 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.67 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.23 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and four O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Sb3+ and two O2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680772
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; Sb5IO7; I-O-Sb
OSTI Identifier:
1283731
DOI:
10.17188/1283731

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sb5IO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283731.
Persson, Kristin, & Project, Materials. Materials Data on Sb5IO7 by Materials Project. United States. doi:10.17188/1283731.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sb5IO7 by Materials Project". United States. doi:10.17188/1283731. https://www.osti.gov/servlets/purl/1283731. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283731,
title = {Materials Data on Sb5IO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sb5O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There is one shorter (1.96 Å) and one longer (1.98 Å) Sb–O bond length. The Sb–I bond length is 2.94 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. There are one shorter (3.12 Å) and one longer (3.54 Å) Sb–I bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.89–2.19 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.09 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted water-like geometry to one O2- and one I1- atom. The Sb–O bond length is 2.01 Å. The Sb–I bond length is 2.75 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.41 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.02–2.73 Å. The Sb–I bond length is 3.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.63 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.75 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.59 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.43 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.67 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.23 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and four O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Sb3+ and two O2- atoms.},
doi = {10.17188/1283731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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