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Title: Materials Data on PrP2(HO)7 by Materials Project

Abstract

PrP2H5O6H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two PrP2H5O6 sheets oriented in the (0, 0, 1) direction. In each PrP2H5O6 sheet, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to two H+0.14+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are five inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+more » site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H+0.14+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-734771
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; PrP2(HO)7; H-O-P-Pr
OSTI Identifier:
1287775
DOI:
10.17188/1287775

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PrP2(HO)7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1287775.
Persson, Kristin, & Project, Materials. Materials Data on PrP2(HO)7 by Materials Project. United States. doi:10.17188/1287775.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on PrP2(HO)7 by Materials Project". United States. doi:10.17188/1287775. https://www.osti.gov/servlets/purl/1287775. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1287775,
title = {Materials Data on PrP2(HO)7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PrP2H5O6H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two PrP2H5O6 sheets oriented in the (0, 0, 1) direction. In each PrP2H5O6 sheet, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to two H+0.14+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are five inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H+0.14+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.},
doi = {10.17188/1287775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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