N Onoda-Yamamuro et al 2000 J. Phys.: Condens. Matter 12 8559 doi:10.1088/0953-8984/12/40/301
Neutron diffraction study on hydrogen bond structure in K3H(SeO4)2 and K3D(SeO4)2 crystals
N Onoda-Yamamuro1,4, O Yamamuro1, T Matsuo1,5, M Ichikawa2, R M Ibberson3 and W I F David3
Show affiliations Neutron diffraction experiments on the room- and low-temperature phases of K3H(SeO4)2 (Ttrs = 21 K) and K3D(SeO4)2 (Ttrs = 105 K) have been performed using the time-of-flight high-resolution powder diffractometer HRPD at the ISIS pulsed neutron source. Data were collected at 2 and 30 K for K3H(SeO4)2 and 2 and 130 K for K3D(SeO4)2 over the d-spacing range 0.7-2.4 Å. The room-temperature phases of the crystals have monoclinic structure belonging to the space group A2/a. Rietveld refinement combined with the published dielectric and calorimetric studies reveals that H/D atoms are disordered over two symmetry-equivalent positions. The hydrogen bonds are non-linear with an O-H/D
O angle of 175(1)°. The hydrogen bond length is 2.495(1) Å in K3H(SeO4)2 and 2.533(2) Å in K3D(SeO4)2. The separation between the half occupancy hydrogen positions is 0.32(1) Å for K3H(SeO4)2 and 0.550(4) Å for K3D(SeO4)2. The relation between these structural parameters and the isotope effect in the transition temperature is discussed. Diffraction patterns of the low-temperature phases indicated that the structure change accompanying the transition is very small.
- PACS
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61.50.Lt Crystal binding; cohesive energy
64.60.-i General studies of phase transitions
61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling
- Subjects
- Dates
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Issue 40 (9 October 2000)
Received 22 March 2000
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Neutron diffraction study on hydrogen bond structure in K3H(SeO4)2 and K3D(SeO4)2 crystals
N Onoda-Yamamuro et al 2000 J. Phys.: Condens. Matter 12 8559
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