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Calculation of the lattice deformation at the phase transitions of [Fe(ptz) 6 ](BF 4 ) 2 from powder diffraction patterns
Author(s) -
Wiehl L.,
Spiering H.,
Gütlich P.,
Knorr K.
Publication year - 1990
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889889014020
Subject(s) - anisotropy , lattice (music) , powder diffraction , diffraction , thermal expansion , phase transition , materials science , atmospheric temperature range , crystallography , deformation (meteorology) , condensed matter physics , thermal , phase diagram , chemistry , phase (matter) , thermodynamics , optics , physics , composite material , organic chemistry , acoustics
The thermal and light‐induced high‐spin (HS: 5 T 2 g ) low‐spin (LS: 1 A 1 g ) transitions of [Fe(ptz) 6 ](BF 4 ) 2 (ptz = 1‐propyltetrazole) are investigated by X‐ray powder diffractometry in the range between ambient temperature and ~15 K. The anisotropic lattice deformation caused by variation of the HS fraction and by temperature change was calculated directly from the differences in peak positions of the powder diagrams measured at different temperatures. An analytical expression for the dependence of peak shifts and splittings on the deformation tensor elements was derived. The differences of the lattice deformations accompanying the thermal and light‐induced spin transitions are discussed.