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Title: Materials Data on P2Pd2O7 by Materials Project

Abstract

Pd2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pd2+ and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554320
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; P2Pd2O7; O-P-Pd
OSTI Identifier:
1267851
DOI:
10.17188/1267851

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on P2Pd2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267851.
Persson, Kristin, & Project, Materials. Materials Data on P2Pd2O7 by Materials Project. United States. doi:10.17188/1267851.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on P2Pd2O7 by Materials Project". United States. doi:10.17188/1267851. https://www.osti.gov/servlets/purl/1267851. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267851,
title = {Materials Data on P2Pd2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pd2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pd2+ and one P5+ atom.},
doi = {10.17188/1267851},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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