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

Title: Materials Data on CaH2I2O7 by Materials Project

Abstract

CaH2O7I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2-more » is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707754
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; CaH2I2O7; Ca-H-I-O
OSTI Identifier:
1286461
DOI:
10.17188/1286461

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaH2I2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286461.
Persson, Kristin, & Project, Materials. Materials Data on CaH2I2O7 by Materials Project. United States. doi:10.17188/1286461.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaH2I2O7 by Materials Project". United States. doi:10.17188/1286461. https://www.osti.gov/servlets/purl/1286461. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1286461,
title = {Materials Data on CaH2I2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaH2O7I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1286461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: