Acta Cryst. (2013). E69, i51 [ doi:10.1107/S1600536813019235 ]
Abstract: Pentazirconium copper tribismuth, Zr5CuBi3, crystallizes in the hexagonal Hf5CuSn3 structure type. The asymmetric unit contains two Zr sites (site symmetries 3.2 and m2m), one Cu site (site symmetry 3.m) and one Bi site (site symmetry m2m). The environment of the Bi atoms is a tetragonal antiprism with one added atom and a coordination number (CN) of 9. The polyhedron around the Zr1 atom is a defective cubooctahedron with CN = 11. The bicapped hexagonal antiprism (CN = 14) is typical for Zr2 atoms. The Cu atom is enclosed in a eight-vertex polyhedron (octahedron with two centered faces). The metallic type of bonding was indicated by an analysis of the interatomic distances and electronic structure calculation data.
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