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Title: Materials Data on Pr(NO5)3 by Materials Project

Abstract

(PrN3O14)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrogen peroxide molecule and two PrN3O14 clusters. In each PrN3O14 cluster, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.98 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length ismore » 1.26 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Pr and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Pr and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Pr and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Pr and one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1179968
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; Pr(NO5)3; N-O-Pr
OSTI Identifier:
1732557
DOI:
https://doi.org/10.17188/1732557

Citation Formats

The Materials Project. Materials Data on Pr(NO5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732557.
The Materials Project. Materials Data on Pr(NO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1732557
The Materials Project. 2020. "Materials Data on Pr(NO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1732557. https://www.osti.gov/servlets/purl/1732557. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732557,
title = {Materials Data on Pr(NO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(PrN3O14)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrogen peroxide molecule and two PrN3O14 clusters. In each PrN3O14 cluster, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.98 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Pr and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Pr and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Pr and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Pr and one O atom.},
doi = {10.17188/1732557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}