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Title: Materials Data on IO3 by Materials Project

Abstract

IO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one IO3 sheet oriented in the (1, 0, 0) direction. there are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. Both O–I bond lengths are 1.99 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) O–I bond length. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.35 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å)more » and one longer (2.30 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share corners with four equivalent IO5 square pyramids and an edgeedge with one IO6 octahedra. In the second I site, I is bonded to five O atoms to form distorted corner-sharing IO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–52°.« less

Publication Date:
Other Number(s):
mp-23315
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; IO3; I-O
OSTI Identifier:
1199422
DOI:
https://doi.org/10.17188/1199422

Citation Formats

The Materials Project. Materials Data on IO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199422.
The Materials Project. Materials Data on IO3 by Materials Project. United States. doi:https://doi.org/10.17188/1199422
The Materials Project. 2020. "Materials Data on IO3 by Materials Project". United States. doi:https://doi.org/10.17188/1199422. https://www.osti.gov/servlets/purl/1199422. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199422,
title = {Materials Data on IO3 by Materials Project},
author = {The Materials Project},
abstractNote = {IO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one IO3 sheet oriented in the (1, 0, 0) direction. there are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. Both O–I bond lengths are 1.99 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) O–I bond length. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.35 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.30 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share corners with four equivalent IO5 square pyramids and an edgeedge with one IO6 octahedra. In the second I site, I is bonded to five O atoms to form distorted corner-sharing IO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–52°.},
doi = {10.17188/1199422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}