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Title: Materials Data on Zr(IO3)4 by Materials Project

Abstract

Zr(O3I)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Zr(O3I)4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.85 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. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

Publication Date:
Other Number(s):
mp-27437
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; Zr(IO3)4; I-O-Zr
OSTI Identifier:
1201650
DOI:
https://doi.org/10.17188/1201650

Citation Formats

The Materials Project. Materials Data on Zr(IO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201650.
The Materials Project. Materials Data on Zr(IO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1201650
The Materials Project. 2020. "Materials Data on Zr(IO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1201650. https://www.osti.gov/servlets/purl/1201650. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1201650,
title = {Materials Data on Zr(IO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(O3I)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Zr(O3I)4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.85 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. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1201650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}