Synthesis, crystal structure, and thermoelectric properties of ternary phosphide

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Authors
Cicirello, Gary
Swindle, Andrew L.
Wang, Jian
Advisors
Issue Date
2021-04
Type
Article
Keywords
Crystal structure , Copper phosphides , Electronic structure , Thermoelectrics
Research Projects
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Citation
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, was synthesized by a high-temperature solid-state route and salt flux method. The crystal structure of was determined using single crystal X-ray diffraction. crystallizes in the orthorhombic space group Pnnm (No. 58) with unit cell parameters of a ​= ​12.018 (1) , b ​= ​23.762 (2) , and c ​= ​3.984 (1) with Z ​= ​8. crystallizes in a new structure type. A complicated three-dimensional framework built by Cu–Cu and Cu–P interactions hosts Ba cations in According to differential scanning calorimetry, decomposes to and around 1180 (5)K. Theory calculation and thermoelectric measurements confirm the metallic nature of The experimentally measured moderate thermal conductivity of is mainly originated from its complex crystal structure. The Seebeck coefficient of is positive and low, ranging from 10 ​K to 400 ​K.

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Publisher
Elsevier
Journal
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Series
Journal of Solid State Chemistry;Vol. 296
PubMed ID
DOI
ISSN
0022-4596
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