Synthesis, crystal structure, and thermoelectric properties of ternary phosphide $BaCu_5P_3$
Cicirello, Gary Swindle, Andrew L. Wang, Jian
Cicirello, Gary
Swindle, Andrew L.
Wang, Jian
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2021-04
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Article
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Crystal structure,Copper phosphides,Electronic structure,Thermoelectrics
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Cicirello, G., Swindle, A., & Wang, J. (2021). Synthesis, crystal structure, and thermoelectric properties of ternary phosphide BaCu5P3. Journal of Solid State Chemistry, 296 doi:10.1016/j.jssc.2021.122017
Abstract
A new copper-phosphide, $BaCu_5P_3$ was synthesized by a high-temperature solid-state route and salt flux method. The crystal structure of $BaCu_5P_3$ was determined using single crystal X-ray diffraction. $BaCu_5P_3$ crystallizes in the orthorhombic space group Pnnm (No. 58) with unit cell parameters of a = 12.018 (1) $\AA$, b = 23.762 (2) $\AA$, and c = 3.984 (1)$\AA$ with Z = 8. $BaCu_5P_3$ crystallizes in a new structure type. A complicated three-dimensional framework built by Cu–Cu and Cu–P interactions hosts Ba cations in $BaCu_5P_3$ According to differential scanning calorimetry, $BaCu_5P_3$ decomposes to $BaCu_2P_4$ and $BaCu_8P_4$ around 1180 (5)K. Theory calculation and thermoelectric measurements confirm the metallic nature of $BaCu_5P_3$ The experimentally measured moderate thermal conductivity of $BaCu_5P_3$ is mainly originated from its complex crystal structure. The Seebeck coefficient of $BaCu_5P_3$ is positive and low, ranging from 10 K to 400 K.
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Elsevier
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Journal of Solid State Chemistry;Vol. 296
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0022-4596