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Title: Crystal structure of Pb 2P 2O 7: density functional calculations and analysis

Abstract

Density functional calculations of the atomic coordinates in crystalline lead pyrophosphate (Pb{sub 2}P{sub 2}O{sub 7}) are reported. These calculations yield atomic positions differing from a prior x-ray refinement by up to 0.2 Angstroms. The main difference is a change in the orientation of the (P{sub 2}O{sub 7}){sup 4-} units to bring certain O ions closer to Pb. An analysis of the resulting structure in terms of pair distribution functions is presented. These show that the most significant changes are in the local Pb coordination. The electronic structure is not significantly affected by the change in crystal structure.

Authors:
 [1];  [1];  [2]
  1. ORNL
  2. Central Michigan University, Mt. Pleasant
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
931758
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B; Journal Volume: 75; Journal Issue: 17
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTAL STRUCTURE; DISTRIBUTION FUNCTIONS; ELECTRONIC STRUCTURE; FUNCTIONALS; ORIENTATION; PYROPHOSPHATES

Citation Formats

Suewattana, Malliga, Singh, David J, and Fornari, M. Crystal structure of Pb2P2O7: density functional calculations and analysis. United States: N. p., 2007. Web. doi:10.1103/PhysRevB.75.172105.
Suewattana, Malliga, Singh, David J, & Fornari, M. Crystal structure of Pb2P2O7: density functional calculations and analysis. United States. doi:10.1103/PhysRevB.75.172105.
Suewattana, Malliga, Singh, David J, and Fornari, M. Mon . "Crystal structure of Pb2P2O7: density functional calculations and analysis". United States. doi:10.1103/PhysRevB.75.172105.
@article{osti_931758,
title = {Crystal structure of Pb2P2O7: density functional calculations and analysis},
author = {Suewattana, Malliga and Singh, David J and Fornari, M.},
abstractNote = {Density functional calculations of the atomic coordinates in crystalline lead pyrophosphate (Pb{sub 2}P{sub 2}O{sub 7}) are reported. These calculations yield atomic positions differing from a prior x-ray refinement by up to 0.2 Angstroms. The main difference is a change in the orientation of the (P{sub 2}O{sub 7}){sup 4-} units to bring certain O ions closer to Pb. An analysis of the resulting structure in terms of pair distribution functions is presented. These show that the most significant changes are in the local Pb coordination. The electronic structure is not significantly affected by the change in crystal structure.},
doi = {10.1103/PhysRevB.75.172105},
journal = {Physical Review B},
number = 17,
volume = 75,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}