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Title: Materials Data on Ca(IO6)2 by Materials Project

Abstract

CaO8(O2I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight CaO8 clusters and sixteen O2I clusters. In each CaO8 cluster, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In each O2I cluster, there are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bondmore » length is 1.82 Å. I is bonded in a distorted water-like geometry to two O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1182749
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(IO6)2; Ca-I-O
OSTI Identifier:
1708328
DOI:
https://doi.org/10.17188/1708328

Citation Formats

The Materials Project. Materials Data on Ca(IO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708328.
The Materials Project. Materials Data on Ca(IO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708328
The Materials Project. 2019. "Materials Data on Ca(IO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708328. https://www.osti.gov/servlets/purl/1708328. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1708328,
title = {Materials Data on Ca(IO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaO8(O2I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight CaO8 clusters and sixteen O2I clusters. In each CaO8 cluster, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In each O2I cluster, there are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. I is bonded in a distorted water-like geometry to two O atoms.},
doi = {10.17188/1708328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}