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Title: Materials Data on Cd(IO3)2 by Materials Project

Abstract

Cd(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.42 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.73 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2-more » is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.69 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.89 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556578
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; Cd(IO3)2; Cd-I-O
OSTI Identifier:
1269429
DOI:
10.17188/1269429

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cd(IO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269429.
Persson, Kristin, & Project, Materials. Materials Data on Cd(IO3)2 by Materials Project. United States. doi:10.17188/1269429.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cd(IO3)2 by Materials Project". United States. doi:10.17188/1269429. https://www.osti.gov/servlets/purl/1269429. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1269429,
title = {Materials Data on Cd(IO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cd(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.42 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.73 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.69 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one I5+ atom. The O–I bond length is 1.89 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.},
doi = {10.17188/1269429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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