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Title: Materials Data on Ca2I4O13 by Materials Project

Abstract

(Ca(IO3)2)4O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and four Ca(IO3)2 ribbons oriented in the (0, 1, 0) direction. In each Ca(IO3)2 ribbon, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.86 Å. In the second 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 third O site, O is bonded in a bent 150 degrees 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 bent 150 degrees geometry to one Ca and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.63 Å) O–I bondmore » lengths. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.85 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196818
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; Ca2I4O13; Ca-I-O
OSTI Identifier:
1683234
DOI:
https://doi.org/10.17188/1683234

Citation Formats

The Materials Project. Materials Data on Ca2I4O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683234.
The Materials Project. Materials Data on Ca2I4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1683234
The Materials Project. 2019. "Materials Data on Ca2I4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1683234. https://www.osti.gov/servlets/purl/1683234. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1683234,
title = {Materials Data on Ca2I4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ca(IO3)2)4O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and four Ca(IO3)2 ribbons oriented in the (0, 1, 0) direction. In each Ca(IO3)2 ribbon, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.86 Å. In the second 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 third O site, O is bonded in a bent 150 degrees 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 bent 150 degrees geometry to one Ca and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.63 Å) O–I bond lengths. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.85 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.},
doi = {10.17188/1683234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}