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Title: Materials Data on PrPH5CO7 by Materials Project

Abstract

PrCPH3O6H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one PrCPH3O6 framework. In the PrCPH3O6 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.58 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+more » and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H+0.60+ 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 2-coordinate geometry to one Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom.« less

Publication Date:
Other Number(s):
mp-555094
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; PrPH5CO7; C-H-O-P-Pr
OSTI Identifier:
1268626
DOI:
10.17188/1268626

Citation Formats

The Materials Project. Materials Data on PrPH5CO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268626.
The Materials Project. Materials Data on PrPH5CO7 by Materials Project. United States. doi:10.17188/1268626.
The Materials Project. 2020. "Materials Data on PrPH5CO7 by Materials Project". United States. doi:10.17188/1268626. https://www.osti.gov/servlets/purl/1268626. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268626,
title = {Materials Data on PrPH5CO7 by Materials Project},
author = {The Materials Project},
abstractNote = {PrCPH3O6H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one PrCPH3O6 framework. In the PrCPH3O6 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.58 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H+0.60+ 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 2-coordinate geometry to one Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom.},
doi = {10.17188/1268626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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