PDF Studies of ICE VI and ICE VII

We have successfully applied Hirshfeld Atom Refinement to X-ray diffraction data to determine the average structures of Ice VI [IUCrJ (2022) 9, 573-579] and IceVII (yet unpublished). By performing neutron PDF studies of these forms of ice, we want to establish the average structures of these ices, and compare them with the average structure from HAR. Additionally, we want to use these PDF neutron results for the sake of comparison with X_ray PDF results obtained for the same forms of ice at the same pressures and temperatures when spherical and aspherical atomic scattering factors are used. we hope that state of the art PDF data will be an excellent reference points and help to develope a new HAR like PDF approach.