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Title: Materials Data on Cs3ZnI4NO3 by Materials Project

Abstract

Cs3ZnNO3I4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to three O2- and six I1- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.41 Å. There are a spread of Cs–I bond distances ranging from 4.08–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three O2- and six I1- atoms. There are one shorter (3.11 Å) and two longer (3.27 Å) Cs–O bond lengths. There are a spread of Cs–I bond distances ranging from 3.93–4.11 Å. Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.64 Å) and one longer (2.66 Å) Zn–I bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+ and one N5+ atom. There are three inequivalent I1-more » sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-556385
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; Cs3ZnI4NO3; Cs-I-N-O-Zn
OSTI Identifier:
1269321
DOI:
10.17188/1269321

Citation Formats

The Materials Project. Materials Data on Cs3ZnI4NO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269321.
The Materials Project. Materials Data on Cs3ZnI4NO3 by Materials Project. United States. doi:10.17188/1269321.
The Materials Project. 2020. "Materials Data on Cs3ZnI4NO3 by Materials Project". United States. doi:10.17188/1269321. https://www.osti.gov/servlets/purl/1269321. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269321,
title = {Materials Data on Cs3ZnI4NO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3ZnNO3I4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to three O2- and six I1- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.41 Å. There are a spread of Cs–I bond distances ranging from 4.08–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three O2- and six I1- atoms. There are one shorter (3.11 Å) and two longer (3.27 Å) Cs–O bond lengths. There are a spread of Cs–I bond distances ranging from 3.93–4.11 Å. Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.64 Å) and one longer (2.66 Å) Zn–I bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+ and one N5+ atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Zn2+ atom.},
doi = {10.17188/1269321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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