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Title: Materials Data on KCrIO6 by Materials Project

Abstract

K(CrO3)(IO3) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.19 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cr6+, and one I5+ atom. The O–I bond length is 2.73 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.79 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one I5+ atom. The O–I bond length is 1.95 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longermore » (2.52 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Cr6+ atom. I5+ is bonded in a 5-coordinate geometry to five O2- atoms.« less

Publication Date:
Other Number(s):
mp-566379
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; KCrIO6; Cr-I-K-O
OSTI Identifier:
1273392
DOI:
10.17188/1273392

Citation Formats

The Materials Project. Materials Data on KCrIO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1273392.
The Materials Project. Materials Data on KCrIO6 by Materials Project. United States. doi:10.17188/1273392.
The Materials Project. 2017. "Materials Data on KCrIO6 by Materials Project". United States. doi:10.17188/1273392. https://www.osti.gov/servlets/purl/1273392. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1273392,
title = {Materials Data on KCrIO6 by Materials Project},
author = {The Materials Project},
abstractNote = {K(CrO3)(IO3) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.19 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cr6+, and one I5+ atom. The O–I bond length is 2.73 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.79 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one I5+ atom. The O–I bond length is 1.95 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.52 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Cr6+ atom. I5+ is bonded in a 5-coordinate geometry to five O2- atoms.},
doi = {10.17188/1273392},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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