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

Abstract

Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share edges with two equivalent IO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.43–2.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in an L-shaped geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent I atoms. There are one shorter (1.96 Å) and one longermore » (2.07 Å) O–I bond lengths. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with two equivalent IO5 trigonal bipyramids and an edgeedge with one CaO6 pentagonal pyramid.« less

Publication Date:
Other Number(s):
mp-1193459
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; Ca(IO6)2; Ca-I-O
OSTI Identifier:
1728830
DOI:
https://doi.org/10.17188/1728830

Citation Formats

The Materials Project. Materials Data on Ca(IO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728830.
The Materials Project. Materials Data on Ca(IO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1728830
The Materials Project. 2020. "Materials Data on Ca(IO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1728830. https://www.osti.gov/servlets/purl/1728830. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1728830,
title = {Materials Data on Ca(IO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share edges with two equivalent IO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.43–2.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in an L-shaped geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent I atoms. There are one shorter (1.96 Å) and one longer (2.07 Å) O–I bond lengths. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with two equivalent IO5 trigonal bipyramids and an edgeedge with one CaO6 pentagonal pyramid.},
doi = {10.17188/1728830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}