The crystal structure of SiB6

The accurate and detailed structure of the compound SiB₆ has been determined by single-crystal X-ray diffraction. The final R value was 6.1% for 4225 reflections. The cell is orthorhombic with space group Pnnm and a = 14.397(7) Å, b = 18.318(9) Å, c = 9.911(7)Å, and from the electron density appears to contain 43 silicon atoms and 238 boron atoms. The structure contains many features found in other structures of boron-rich phases, and obeys the crystal chemistry rules established for them. It contains interconnected icosahedra, icosihexahedra, as well as several isolated boron and silicon atoms. An unusual feature of this structure is the presence of icosihexahedra containing silicon atoms similar to those found previously in BeB₃.