Abstract:
The object of research is the crystal structure of the K3TiOF5 compound. It is known from
the literature that this material is ferroelectric. The dielectric constant of materials is very high.
Therefore, this material can be used in capacitors, which are much smaller in dielectric size.
Relatively recently, a number of materials with ferroelectric properties have been synthesized,
including K3TiOF5. The diffraction spectrum of the compound was taken by the powder method
with the Bragg-Bertrand shooting geometry and is presented in the PDF-2 database for 2009
under the number 00-023-0506 indexed in the tetragonal system, with lattice periods a=6,102°A,
c=8,655°A. To date, there is no complete information on the crystal structure of this compound.
The study used a 2009 PDF-2 database. And also, the HighScorePlus 3.0 program
(Netherlands), which allows to refine the microstructural parameters of the structural model by
the Rietveld method.
The diffraction spectrum for the study was generated using the HighScorePlus 3.0 program
and the attached pdf-2 database for 2009 in UDF format.
As a result, it was found that the given diffraction spectrum of the compound under study can
correspond to the following structural model: the diffraction spectrum of the K3TiOF5 compound
is indexed in the tetragonal system with lattice periods a = 6.086 A°; b = 6.086 A°; c = 8.675 A°.
The space group of symmetry I41 (80) is possible:
– microstructural parameters K1 8b x/a = 0.252 (9), y/b = 0.588 (4), z/c = 0.2 (4);
– position filling factor 0.5 K2 8b x/a = 0.233 (5), y/b = 0.233 (5), z/c = 0.4 (4);
– position filling factor 1.0 F1 8b x/a = -0.900 (8), y/b = 0.393 (4), z/c = 0.1 (4);
– position filling factor 1.0 F2 8b x/a = 0.749 (7), y/b = 0.262 (7), z/c = 0.8 (4);
– position filling factor 1.0 F3 8b x/a = 0.47 (1), y/b = 0.696 (9), z/c = -0.1 (4);
– position filling factor 0.5; Ti1 8b x/a = 0.247 (5), y/b = 0.803 (4), z/c = 0.1 (4);
– position filling factor 0.5; O1 8a x/a = 0.0, y/b = 0.0, z/c = 0.1 (4);
– position filling factor 1.0;
– disagreement factor R = 7.311%.
Analyzing the results obtained, it can be assumed that the studied structure of the compound
crystallizes in its own structural type.
The study of the crystal structure of a compound contributes to a better understanding of its
physical properties, in particular, ferroelectric.
