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Title: Materials Data on ZnP2PdO7 by Materials Project

Abstract

PdZnP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, onemore » Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Zn2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1207501
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; ZnP2PdO7; O-P-Pd-Zn
OSTI Identifier:
1712051
DOI:
https://doi.org/10.17188/1712051

Citation Formats

The Materials Project. Materials Data on ZnP2PdO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1712051.
The Materials Project. Materials Data on ZnP2PdO7 by Materials Project. United States. doi:https://doi.org/10.17188/1712051
The Materials Project. 2019. "Materials Data on ZnP2PdO7 by Materials Project". United States. doi:https://doi.org/10.17188/1712051. https://www.osti.gov/servlets/purl/1712051. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1712051,
title = {Materials Data on ZnP2PdO7 by Materials Project},
author = {The Materials Project},
abstractNote = {PdZnP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1712051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}