title: The re-entrant phase transitions in crystalline malononitrile, CH2(CN)2: a neutron powder diffraction study.
abstract: The temperature dependence of the crystal structures of the low-temperature α-phase and the intermediate-temperature β-phase of crystalline malononitrile, CH(2)(CN)(2), have been determined using Rietveld refinement on neutron powder diffraction data. The results confirm that the α-phase has the same structure as the high-temperature γ-phase, and the refined structure of the β-phase is in agreement with previous structure determination using single-crystal x-ray diffraction. The variations of the structure with temperature due to the phase transitions are identified and analysed in terms of molecular rotations and spontaneous strains.
authors.affiliation: Department of Earth Sciences, University of Cambridge, Cambridge, UK. mtd10@cam.ac.uk
authors.forename: Martin T
authors.initials: MT
authors.lastname: Dove