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Abstract
A new copper-phosphide, BaCu5P3, was synthesized by a high-temperature solid-state route and salt flux method. The crystal structure of BaCu5P3 was determined using single crystal X-ray diffraction. BaCu5P3 crystallizes in the orthorhombic space group Pnnm (No. 58) with unit cell parameters of a = 12.018 (1) Å, b = 23.762 (2) Å, and c = 3.984 (1) Å with Z = 8. BaCu5P3 crystallizes in a new structure type. A complicated three-dimensional framework built by Cu–Cu and Cu–P interactions hosts Ba cations in BaCu5P3. According to differential scanning calorimetry, BaCu5P3 decomposes to BaCu2P4 and BaCu8P4 around 1180 (5)K. Theory calculation and thermoelectric measurements confirm the metallic nature of BaCu5P3. The experimentally measured moderate thermal conductivity of BaCu5P3 is mainly originated from its complex crystal structure. The Seebeck coefficient of BaCu5P3 is positive and low, ranging from 10 K to 400 K.
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