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Title: Materials Data on H4I3NO9 by Materials Project

Abstract

NH4(IO3)3 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one IO3 cluster. In the IO3 cluster, there are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.87 Å) and one longer (2.70 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two I3+ atoms. There are one shorter (1.85 Å) and one longer (2.37 Å) O–I bond lengths. In the seventh O2-more » site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.87 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.85 Å) and one longer (2.64 Å) O–I bond lengths. There are three inequivalent I3+ sites. In the first I3+ site, I3+ is bonded in a distorted octahedral geometry to six O2- atoms. In the second I3+ site, I3+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I3+ site, I3+ is bonded in a 6-coordinate geometry to three O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201004
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; H4I3NO9; H-I-N-O
OSTI Identifier:
1717647
DOI:
https://doi.org/10.17188/1717647

Citation Formats

The Materials Project. Materials Data on H4I3NO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717647.
The Materials Project. Materials Data on H4I3NO9 by Materials Project. United States. doi:https://doi.org/10.17188/1717647
The Materials Project. 2019. "Materials Data on H4I3NO9 by Materials Project". United States. doi:https://doi.org/10.17188/1717647. https://www.osti.gov/servlets/purl/1717647. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1717647,
title = {Materials Data on H4I3NO9 by Materials Project},
author = {The Materials Project},
abstractNote = {NH4(IO3)3 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one IO3 cluster. In the IO3 cluster, there are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.87 Å) and one longer (2.70 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two I3+ atoms. There are one shorter (1.85 Å) and one longer (2.37 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.87 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.85 Å) and one longer (2.64 Å) O–I bond lengths. There are three inequivalent I3+ sites. In the first I3+ site, I3+ is bonded in a distorted octahedral geometry to six O2- atoms. In the second I3+ site, I3+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I3+ site, I3+ is bonded in a 6-coordinate geometry to three O2- atoms.},
doi = {10.17188/1717647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}