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X-ray diffraction (293 K) and neutron diffraction (60, 120, 293 K) data have been measured from SiP 2  single crystal. The lattice constants, interatomic distances and temperature parameters of Si and P atoms vary linearly in the range 60 K to 293 K. The change of the P – P bond length is very small (2.156 Å – 2.159 Å). The vibrational amplitude of the Si atom becomes 10% larger than that of the P atom at 293 K. The deformation densities  ϱ  X – N  and  ϱ  X – X ) shows a strong bonding electron density (0.65e Å −3 ) at the centre of the P 2  pairs. There is a small electron density maximum (0.2 e Å −3 ) in the Si – P bond region but not located on the Si – P straight line. The results have been compared with that obtained in FeS 2  and MnS 2 .

zeitschrift für kristallographie

Pyrite-type silicon diphosphide  p -SiP 2 : Structural parameters and valence electron density distribution: Chemistry and structural chemistry of phosphides and polyphosphides, 31 [20]