The crystal structure of new Mg9Ni6Ga14 and Mg3Ni2Ga compounds were investigated by single-crystal diffraction. Both structures can be described as three-core-shell cluster compounds. In the Mg6Ni9Ga14 structure, the [Ni6Ga6] icosahedron is encapsulated within the [Mg20] dodecahedron, which is again encapsulated within a [Ni18Ga42] fullerene-like truncated icosahedron, thus the three core-shell cluster [Ni6Ga6@Mg20@Ni18Ga42] results. In the Mg3Ni2Ga structure, the [Mg6] octahedron is encapsulated within the [Ni12Ga6] flattened icosahedron in vertices of which there are 12 nickel atoms, and six lateral edges are centered by gallium atoms, which in turn is encapsulated within a [Mg36] pseudo-rhombicuboctahedron with 12 additional atoms centering the lateral faces; thus for Mg3Ni2Ga the three-shell cluster is [Mg6@Ni12Ga6@Mg36].
Keywords: chemical bonding; electronic structure calculations; icosahedral clusters; intermetallics; single-crystal methods.