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Metal-Rich Phosphides Obtained from the Lead Flux: Synthesis, Crystal, and Electronic Structure of Sr5Pt12P9 and BaPt3P2.

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Using a high-temperature ampoule technique and lead metal as a flux, we have grown single crystals and determined crystal structures from single-crystal X-ray diffraction data of two metal-rich phosphides, Sr5Pt12P9… Click to show full abstract

Using a high-temperature ampoule technique and lead metal as a flux, we have grown single crystals and determined crystal structures from single-crystal X-ray diffraction data of two metal-rich phosphides, Sr5Pt12P9 (P 21/m, a = 6.1472(3) Å, b = 25.1713(13) Å, c = 6.4635(3) Å, β = 99.604(2)°, Z = 2, R1 = 0.0326, wR2 = 0.0786) and BaPt3P2 (P 212121, a = 6.3605(6) Å, b = 6.8541(7) Å, c = 11.3493(12) Å, Z = 4, R1 = 0.0231, wR2 = 0.0501). Both compounds belong to their own structure types and feature 3D networks of Pt and P atoms, with the channels occupied by alkaline earth metal cations. Density functional theory calculations reveal Sr5Pt12P9 to be a metal, while BaPt3P2 is a narrow-gap semiconductor with a band gap of 0.24 eV. Bonding analysis shows that both compounds feature networks of prominent covalent localized Pt-P bonds, responsible for their structural stability, as well as additional weaker and, likely, less localized Pt-Pt interactions.

Keywords: bapt3p2; structure; metal rich; metal; rich phosphides; phosphides obtained

Journal Title: Inorganic chemistry
Year Published: 2022

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