Crystal structure of Pb₂P₂O₇: density functional calculations and analysis

Journal Article · Mon Jan 01 00:00:00 EST 2007 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.75.172105· OSTI ID:931758

Suewattana, Malliga ^[1]; Singh, David J ^[1]; Fornari, M. ^[2]

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1. ORNL
2. Central Michigan University, Mt. Pleasant

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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 931758
• Journal Information: Physical Review B, Vol. 75, Issue 17; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL STRUCTURE
DISTRIBUTION FUNCTIONS
ELECTRONIC STRUCTURE
FUNCTIONALS
ORIENTATION
PYROPHOSPHATES