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Title: Materials Data on Pr(BrO2)3 by Materials Project

Abstract

PrO4Br3O2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two PrO4Br3 ribbons oriented in the (1, 0, 0) direction. In each PrO4Br3 ribbon, Pr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.24 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

Authors:
Publication Date:
Other Number(s):
mp-1179957
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(BrO2)3; Br-O-Pr
OSTI Identifier:
1717691
DOI:
https://doi.org/10.17188/1717691

Citation Formats

The Materials Project. Materials Data on Pr(BrO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717691.
The Materials Project. Materials Data on Pr(BrO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1717691
The Materials Project. 2020. "Materials Data on Pr(BrO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1717691. https://www.osti.gov/servlets/purl/1717691. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717691,
title = {Materials Data on Pr(BrO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {PrO4Br3O2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two PrO4Br3 ribbons oriented in the (1, 0, 0) direction. In each PrO4Br3 ribbon, Pr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.24 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.},
doi = {10.17188/1717691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}