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IJPAP Vol.43(11) [November 2005] >


Title: Effect of thiourea on the crystal structure of ammonium dihydrogen phosphate
Authors: Jayarama, A
Dharmaprakash, S M
Keywords: Crystal structure
Ammonium dihydrogen phosphate
Non-linear optical
Thiourea
Dielectric
Antiferroelectric
Issue Date: Nov-2005
Publisher: CSIR
IPC CodeC30B
Abstract: The crystal structure of thiourea mixed ammonium dihydrogen phosphate (ADP) was determined at 116(2) K. Temperature variation of thermal vibrations signifies the existence of a disordered character of atoms. The structure was solved using SHELXS-97 and refined with SHELXL-97. A direct-method solution was calculated which provided positions of non-hydrogen atoms from the E-map. Full-matrix least squares/difference Fourier cycles were performed to locate the hydrogen atoms. All non-hydrogen atoms were refined with anisotropic displacement parameters. The unique hydrogen on the nitrogen and the half-weight hydrogen on the oxygen atom were refined as isotropic contributors in the final cycles of refinement. It follows that the mechanism of the phase transition is dominated by the disorder-like motion of the NH4+  ion rather than the PO4 tetrahedron
Page(s): 859-862
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.43(11) [November 2005]

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