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Title: Materials Data on PrP3(HO2)6 by Materials Project

Abstract

PrP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.52 Å) and three longer (2.60 Å) Pr–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-556063
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; PrP3(HO2)6; H-O-P-Pr
OSTI Identifier:
1269149
DOI:
10.17188/1269149

Citation Formats

The Materials Project. Materials Data on PrP3(HO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269149.
The Materials Project. Materials Data on PrP3(HO2)6 by Materials Project. United States. doi:10.17188/1269149.
The Materials Project. 2020. "Materials Data on PrP3(HO2)6 by Materials Project". United States. doi:10.17188/1269149. https://www.osti.gov/servlets/purl/1269149. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1269149,
title = {Materials Data on PrP3(HO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {PrP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.52 Å) and three longer (2.60 Å) Pr–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.},
doi = {10.17188/1269149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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