skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs2Zr(IO3)6 by Materials Project

Abstract

Cs2Zr(O3I)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.22 Å) and three longer (3.27 Å) Cs–O bond lengths. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 5-coordinate geometry to three O2- atoms.

Publication Date:
Other Number(s):
mp-556129
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; Cs2Zr(IO3)6; Cs-I-O-Zr
OSTI Identifier:
1269186
DOI:
10.17188/1269186

Citation Formats

The Materials Project. Materials Data on Cs2Zr(IO3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269186.
The Materials Project. Materials Data on Cs2Zr(IO3)6 by Materials Project. United States. doi:10.17188/1269186.
The Materials Project. 2020. "Materials Data on Cs2Zr(IO3)6 by Materials Project". United States. doi:10.17188/1269186. https://www.osti.gov/servlets/purl/1269186. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269186,
title = {Materials Data on Cs2Zr(IO3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Zr(O3I)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.22 Å) and three longer (3.27 Å) Cs–O bond lengths. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 5-coordinate geometry to three O2- atoms.},
doi = {10.17188/1269186},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: