BaCu10P4:  A New Structure Composed of Chains of Edge-Shared Cu4 Tetrahedra

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1997
Authors
Young, Dianna
Charlton, John
Miller, Gordon
Olstead, Marilyn
Kauzlarich, Susan
Lee, Chi-Shen
Miller, Gordon
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Abstract

A new barium copper phosphide compound, BaCu10P4, was synthesized by reacting stoichiometric amounts of the elements at 1200 °C for 24 h. BaCu10P4 crystallizes in the monoclinic space group C2/m, with unit cell dimensions a = 23.288(4) b = 3.9070(10), and c = 9.534(2) Å and β = 92.26(2)° (Z = 4). The structure can be described as consisting of chains of edge-shared Cu4 tetrahedral prisms that are knitted together by P atoms. The structure is related to BaCu8P4, which can be described in a similar fashion. Temperature-dependent resistivity measurements indicate that BaCu10P4 is a metal. Extended Hückel band calculations are consistent with metallic character for BaCu10P4 through Cu−Cu interactions. Orbitals at the Fermi level show Cu−Cu bonding overlap. On the other hand, BaCu8P4 reveals extremely weak Cu−Cu interactions, but rather optimizes Cu−P bonding.

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<p>Reprinted (adapted) with permission from Inorg. Chem., 1997, 36 (12), pp 2539–2543. Copyright 1997 American Chemical Society.</p>
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