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Title: Pressure-induced reversible phase transition in thiourea dioxide crystal

The effect of high pressure on the crystal structure of thiourea dioxide has been investigated by Raman spectroscopy and angle-dispersive X-ray diffraction (ADXRD) in a diamond anvil cell up to 10.3 GPa. The marked changes in the Raman spectra at 3.7 GPa strongly indicated a structural phase transition associated with the distortions of hydrogen bonding. There were no further changes up to the maximum pressure of 10.3 GPa and the observed transition was completely reversible when the system was brought back to ambient pressure. This transition was further confirmed by the changes of ADXRD spectra. The high-pressure phase was indexed and refined to an orthorhombic structure with a possible space group Pbam. The results from the first-principles calculations suggested that this phase transition was mainly related to the changes of hydrogen-bonded networks in thiourea dioxide.
Authors:
; ; ; ;  [1] ;  [1] ;  [2]
  1. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22490850
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYSTALS; HYDROGEN; ORTHORHOMBIC LATTICES; PHASE TRANSFORMATIONS; RAMAN SPECTRA; RAMAN SPECTROSCOPY; SPACE GROUPS; THIOUREA; X-RAY DIFFRACTION