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Title: Materials Data on Cu2I4N2O by Materials Project

Abstract

(Cu2NOI4)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu2NOI4 framework. In the Cu2NOI4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.64 Å. N1+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.70 Å) and one longer (2.92 Å) N–I bond lengths. O2- is bonded in a single-bond geometry to one N1+ and two I1- atoms. There are one shorter (3.46 Å) and one longer (3.49 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In themore » third I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197496
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; Cu2I4N2O; Cu-I-N-O
OSTI Identifier:
1712247
DOI:
https://doi.org/10.17188/1712247

Citation Formats

The Materials Project. Materials Data on Cu2I4N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1712247.
The Materials Project. Materials Data on Cu2I4N2O by Materials Project. United States. doi:https://doi.org/10.17188/1712247
The Materials Project. 2020. "Materials Data on Cu2I4N2O by Materials Project". United States. doi:https://doi.org/10.17188/1712247. https://www.osti.gov/servlets/purl/1712247. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1712247,
title = {Materials Data on Cu2I4N2O by Materials Project},
author = {The Materials Project},
abstractNote = {(Cu2NOI4)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu2NOI4 framework. In the Cu2NOI4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.64 Å. N1+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.70 Å) and one longer (2.92 Å) N–I bond lengths. O2- is bonded in a single-bond geometry to one N1+ and two I1- atoms. There are one shorter (3.46 Å) and one longer (3.49 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom.},
doi = {10.17188/1712247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}