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- W3148102012 abstract "Two novel layered compounds BaCuSi2Pn3 (Pn = P, As) adopting new structure types are reported. As revealed by single-crystal X-ray diffraction, both compounds are composed of unique Cu-Si-Pn layers featuring CuPn3 and Si2Pn6 structural motifs found in other archetypal pnictide materials. The stacking of the isostructural Cu-Si-Pn layers is different for phosphide and arsenide compounds. Synthesis from elements aided by in situ synchrotron powder X-ray diffraction resulted in the obtainment of bulk powders with a minimized amount of admixtures. Experimentally measured physical properties of BaCuSi2As3 unexpectedly showed metal-like behavior at temperatures above 15 K, despite the fact that density functional theory calculations predict a small band gap of 0.4 eV. BaCuSi2As3 exhibits ultralow thermal conductivity, which can be explained by the combination of a layered crystal structure with alternating covalent and ionic bonding, which feature rattling of Cu atoms similar to that in tetrahedrites." @default.
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- W3148102012 date "2021-04-01" @default.
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- W3148102012 title "Crystal Structure and Properties of Layered Pnictides BaCuSi<sub>2</sub>Pn<sub>3</sub> (Pn = P, As)" @default.
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- W3148102012 doi "https://doi.org/10.1021/acs.inorgchem.0c03636" @default.
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