Abstract: | Ba8Cu16P30 – a New Ternary Variant of the Clathrate I Type Structure Ba8Cu16P30 (a = 14.117(1) Å, b = 10.093(1) Å, c = 28.022(2) Å) was prepared by heating a mixture of the elements (800°C; excess of Ba and P; removal of the by-products by acetic acid/H2O2). The compound crystallizes orthorhombically (Pbcn; Z = 4) in a new superstructure of the cubic clathrate I type structure with an ordered distribution of the atoms. The structure is characterized by a three-dimensional framework of CuP4 tetrahedra with cavities in the form of pentagonal dodecahedra and tetrakaidecahedra, which are occupied by the Ba atoms. The compound shows semiconduction, therefore the composition should be Ba8Cu15.5P30.5. |