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

Abstract

Cu(IO3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu(IO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent IO5 square pyramids and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.60 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometrymore » to three O2- atoms. In the second I5+ site, I5+ is bonded to five O2- atoms to form distorted IO5 square pyramids that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°.« less

Publication Date:
Other Number(s):
mp-556582
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; Cu(IO3)2; Cu-I-O
OSTI Identifier:
1269430
DOI:
10.17188/1269430

Citation Formats

The Materials Project. Materials Data on Cu(IO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269430.
The Materials Project. Materials Data on Cu(IO3)2 by Materials Project. United States. doi:10.17188/1269430.
The Materials Project. 2020. "Materials Data on Cu(IO3)2 by Materials Project". United States. doi:10.17188/1269430. https://www.osti.gov/servlets/purl/1269430. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269430,
title = {Materials Data on Cu(IO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(IO3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu(IO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent IO5 square pyramids and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.60 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded to five O2- atoms to form distorted IO5 square pyramids that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°.},
doi = {10.17188/1269430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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