Neutron diffraction study on hydrogen bond structure in K3H(SeO4)2 and K3D(SeO4)2 crystals

N. Onoda-Yamamuro; O. Yamamuro; T. Matsuo; M. Ichikawa; R. M. Ibberson; W. I.F. David

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-Yamamuro
, O. Yamamuro
, T. Matsuo
, M. Ichikawa
, R. M. Ibberson
, W. I.F. David

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

Neutron diffraction experiments on the room- and low-temperature phases of K₃H(SeO₄)₂ (T_trs = 21 K) and K₃D(SeO₄)₂ (T_trs = 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 angstroms. 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) angstroms in K₃H(SeO₄)₂ and 2.533(2) angstroms in K₃D(SeO₄)₂. The separation between the half occupancy hydrogen positions is 0.32(1) angstrom for K₃H(SeO₄)₂ and 0.550(4) angstroms 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.

Original language	English
Pages (from-to)	8559-8565
Number of pages	7
Journal	Journal of Physics Condensed Matter
Volume	12
Issue number	40
DOIs	https://doi.org/10.1088/0953-8984/12/40/301
State	Published - Oct 9 2000
Externally published	Yes

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title = "Neutron diffraction study on hydrogen bond structure in K3H(SeO4)2 and K3D(SeO4)2 crystals",

abstract = "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 angstroms. 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) angstroms in K3H(SeO4)2 and 2.533(2) angstroms in K3D(SeO4)2. The separation between the half occupancy hydrogen positions is 0.32(1) angstrom for K3H(SeO4)2 and 0.550(4) angstroms 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.",

author = "N. Onoda-Yamamuro and O. Yamamuro and T. Matsuo and M. Ichikawa and Ibberson, \{R. M.\} and David, \{W. I.F.\}",

year = "2000",

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doi = "10.1088/0953-8984/12/40/301",

language = "English",

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T1 - Neutron diffraction study on hydrogen bond structure in K3H(SeO4)2 and K3D(SeO4)2 crystals

AU - Onoda-Yamamuro, N.

AU - Yamamuro, O.

AU - Matsuo, T.

AU - Ichikawa, M.

AU - Ibberson, R. M.

AU - David, W. I.F.

PY - 2000/10/9

Y1 - 2000/10/9

N2 - 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 angstroms. 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) angstroms in K3H(SeO4)2 and 2.533(2) angstroms in K3D(SeO4)2. The separation between the half occupancy hydrogen positions is 0.32(1) angstrom for K3H(SeO4)2 and 0.550(4) angstroms 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.

AB - 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 angstroms. 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) angstroms in K3H(SeO4)2 and 2.533(2) angstroms in K3D(SeO4)2. The separation between the half occupancy hydrogen positions is 0.32(1) angstrom for K3H(SeO4)2 and 0.550(4) angstroms 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.

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AN - SCOPUS:0034295974

SN - 0953-8984

VL - 12

SP - 8559

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JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 40

ER -

Neutron diffraction study on hydrogen bond structure in K₃H(SeO₄)₂ and K₃D(SeO₄)₂ crystals

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