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Title: Materials Data on CsZr(NO3)5 by Materials Project

Abstract

CsZr(NO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.67 Å. Zr4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Zr–O bond distances ranging from 2.28–2.43 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. Theremore » are a spread of N–O bond distances ranging from 1.22–1.31 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Cs1+, one Zr4+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zr4+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Zr4+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Zr4+, and one N5+ atom.« less

Publication Date:
Other Number(s):
mp-555862
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; CsZr(NO3)5; Cs-N-O-Zr
OSTI Identifier:
1269033
DOI:
10.17188/1269033

Citation Formats

The Materials Project. Materials Data on CsZr(NO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269033.
The Materials Project. Materials Data on CsZr(NO3)5 by Materials Project. United States. doi:10.17188/1269033.
The Materials Project. 2020. "Materials Data on CsZr(NO3)5 by Materials Project". United States. doi:10.17188/1269033. https://www.osti.gov/servlets/purl/1269033. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269033,
title = {Materials Data on CsZr(NO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsZr(NO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.67 Å. Zr4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Zr–O bond distances ranging from 2.28–2.43 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Cs1+, one Zr4+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zr4+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Zr4+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Zr4+, and one N5+ atom.},
doi = {10.17188/1269033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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