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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Ionic conduction, bond valence analysis of structure–property relationships of NaHoP{sub 2}O{sub 7}

Single crystals of NaHoP{sub 2}O{sub 7} diphosphate have been prepared by the flux method and its structural and physical properties have been investigated. It crystallizes in the monoclinic system with the space group P2{sub 1}/n and its parameters are: a=8.6796(4) Å, b=5.3677(2) Å, c=13.6904(6) Å, β=106.120° (2), V=612.75 (5) Å{sup 3}, Z=4. The structure of NaHoP{sub 2}O{sub 7} consists of a three-dimensional framework of HoO{sub 6} octahedra, linked by P{sub 2}O{sub 7} diphosphate units, forming tunnels running parallel to [0 1 0], which are occupied by Na atoms. The infrared and Raman vibrational spectra have been investigated. Activation energy was obtained from Arrhenius plots (Ln σT versus 1000/T) and found to be 1.27 eV. The coupling of the structural analysis with the BVS model for NaHoP{sub 2}O{sub 7} has better interpret the measurements of the ionic conductivity and the most probably transport pathway model was determined. - Graphical abstract: Schematic representation of the structural arrangement of NaHoP{sub 2}O{sub 7} shows the sodium conduction pathway along the [0 1 0] direction. Highlights: • Single crystals of NaHoP{sub 2}O{sub 7} were prepared by flux method and characterized by single-crystal X-ray data. • The conductivity and loss spectra were analysed in order explain the mechanism of conduction. • The most probably conduction pathway are determined.

36 MATERIALS SCIENCE↗