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Title: Materials Data on Tl2(IO3)3 by Materials Project

Abstract

Tl2(O3I)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Tl2(O3I)3 ribbon oriented in the (-1, 1, 0) direction. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded in a distorted single-bond geometry to one O atom. The Tl–O bond length is 2.77 Å. In the third Tl site, Tl is bonded in an octahedral geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.34 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In themore » fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.« less

Publication Date:
Other Number(s):
mp-978990
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; Tl2(IO3)3; I-O-Tl
OSTI Identifier:
1316061
DOI:
10.17188/1316061

Citation Formats

The Materials Project. Materials Data on Tl2(IO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316061.
The Materials Project. Materials Data on Tl2(IO3)3 by Materials Project. United States. doi:10.17188/1316061.
The Materials Project. 2020. "Materials Data on Tl2(IO3)3 by Materials Project". United States. doi:10.17188/1316061. https://www.osti.gov/servlets/purl/1316061. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1316061,
title = {Materials Data on Tl2(IO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2(O3I)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Tl2(O3I)3 ribbon oriented in the (-1, 1, 0) direction. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded in a distorted single-bond geometry to one O atom. The Tl–O bond length is 2.77 Å. In the third Tl site, Tl is bonded in an octahedral geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.34 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a single-bond geometry to one Tl and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tl and one I atom. The O–I bond length is 1.88 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.},
doi = {10.17188/1316061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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