Synchrotron X-ray analysis of the electron density in CoF2 and ZnF2

Abstract

Accurate structure factors for small crystals of the rutile-type structures CoF2, cobalt difluoride, and ZnF2, zinc difluoride, have been measured with focused λ = 0.8400 (2) Å synchrotron X-radiation at room temperature. Phenomenological structural trends across the full series of rutile-type transition metal difluorides are analysed, showing the importance of the metal atom in the degree of distortion of the metal–F6 octahedra in these structures. Multipole models reveal strong asphericities in the electron density surrounding the transition metals, which are consistent with expectations from crystal field theory and the structural trends in these compounds. Transition metal 3d-orbital populations were computed from the multipole refinement parameters, showing significant repopulation of orbitals compared with the free atom, particularly for CoF2.