TY - JOUR

T1 - Structure and properties of KTi1-xZrxOAsO4 (x=0.025, 0.05, 0.075, 0.1) crystals

AU - Korzhneva, K. E.

AU - Yelisseyev, A. P.

AU - Zhurkov, S. A.

AU - Molokeev, M. S.

AU - Isaenko, L. I.

N1 - This work was supported by the Ministry of Education and Science of the Russian Federation, grant FSUS-2020-0036 (Optical characteristics, photoluminescence, crystal growth) and partly done on state assignment of IGM SB RAS No. 122041400031–2 (Raman spectroscopy, crystal structure analysis, composition chemical analysis).

PY - 2025/4

Y1 - 2025/4

N2 - A series of single crystals of solid solutions KTi1-xZrxOAsO4 (x = 0.025, 0.05, 0.075, 0.1) have been grown by the Czochralski method. The structural analysis of this series of samples showed that at titanium partial substitution (0.025 ≤ x ≤ 0.1) Zr4+ occupies the T1 position of the Ti1O6 octahedron, as well as the T2 position of the Ti2O6 octahedron, at the same time the volume of octahedra increases. But at 0.05 ≤ x ≤ 0.1 the volume of the Ti1O6 octahedron stops growing, and only the volume of Ti2O6 increases, consequently, at x = 0.05 Zr saturation is observed at position Ti1. The Raman spectrum of a pure KTA crystal is very different from the spectra of the entire range of solid solutions. In the transmission spectrum of samples with partial substitution of titanium atoms by zirconium atoms, there is practically no wide absorption band at 3.5–4 μm typical for pure KTA, the maximum crystal transparency in this region is achieved for x = 0.075. It was found that the introduction of large Zr ions into the KTiOAsO4 structure leads to a distortion of the lattice and an increase of the band gap.

AB - A series of single crystals of solid solutions KTi1-xZrxOAsO4 (x = 0.025, 0.05, 0.075, 0.1) have been grown by the Czochralski method. The structural analysis of this series of samples showed that at titanium partial substitution (0.025 ≤ x ≤ 0.1) Zr4+ occupies the T1 position of the Ti1O6 octahedron, as well as the T2 position of the Ti2O6 octahedron, at the same time the volume of octahedra increases. But at 0.05 ≤ x ≤ 0.1 the volume of the Ti1O6 octahedron stops growing, and only the volume of Ti2O6 increases, consequently, at x = 0.05 Zr saturation is observed at position Ti1. The Raman spectrum of a pure KTA crystal is very different from the spectra of the entire range of solid solutions. In the transmission spectrum of samples with partial substitution of titanium atoms by zirconium atoms, there is practically no wide absorption band at 3.5–4 μm typical for pure KTA, the maximum crystal transparency in this region is achieved for x = 0.075. It was found that the introduction of large Zr ions into the KTiOAsO4 structure leads to a distortion of the lattice and an increase of the band gap.

UR - https://www.mendeley.com/catalogue/cba6696a-9442-3462-8bef-db1aacb38104/

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85214499255&origin=inward&txGid=350f6f9840f09eeb7266c1a34bdd3147

U2 - 10.1016/j.jssc.2025.125183

DO - 10.1016/j.jssc.2025.125183

M3 - Article

VL - 344

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

SN - 0022-4596

M1 - 125183

ER -