Evolution towards centrosymmetry of the nonlinear-optical materialRbTiOPO4in the temperature range 293–973 K: Alkaline displacements and titanyl deformations

The crystal structure of rubidium titanyl phosphate, ${\mathrm{RbTiOPO}}_{4}$ (space group ${\mathrm{Pna}2}_{1}$), has been refined at room temperature, and at 473, 673, 873, and 973 K, by using single-crystal x-ray-diffraction techniques. The data show a large anharmonic motion of the rubidium ions increasing with temperature. To describe the importance of this motion in the phase-transition procedure and in the ionic conductivity phenomenon, two models are developed. The study of the deviation to the centrosymmetric structure (space group Pnan) shows that the change towards centrosymmetry of the titanyl groups correlates directly with the observed variation of the second-harmonic generati…

Bridgman growth of paratellurite single crystals

Abstract The growth of paratellurite single crystals by the vertical-gradient freezing technique is reported for the first time. Boules of 120 mm long and 25 mm in diameter were obtained under a temperature gradient of 10°C cm −1 and translation rates lower than 0.6 mm h −1 . The spatial distribution of defects along the growth axis reveals a continuous evolution of the free convective fluid-flow regime as growth proceeds. Gas bubbles and dark inclusions rejected to the periphery in the upper part of the crystal are observed to lay preferentially in (1 0 0), (0 0 1), ( 1 1 ¯ 0 ) and (1 1 2) crystallographic planes. Among them, SEM and microprobe analyses evidenced the presence of metallic p…

Order-disorder evolution in solid solutions of the NLO material KTiOPO : K Rb TiOPO and K Rb TiOPO in the temperature range 293-973 K

K0.88Rb0.12TiOPO4 and K0.465Rb0.535TiOPO4 solid solutions of the potassium titanyl phosphate (KTiOPO4, space group Pna21) family, are described at 293, 473, 673, 873 and at 973 K. Their high resolution structures are obtained by using accurate single-crystal X-ray diffraction techniques at high resolution, (sin A-1. Large anharmonic motion of alkaline ions increasing with temperature allows the evolution of the rubidium and potassium ions repartition in the two alkaline sites versus temperature. To describe this motion inducing ionic conductivity phenomenon and to determine accurately the order-disorder evolution, two alkaline site refinement models are developed and discussed. A thermodyna…

Behaviour of the non-linear optical material KTiOPO4in the temperature range 293-973 K studied by x-ray diffractometry at high resolution: alkaline displacements

The crystal structure of potassium titanyl phosphate, KTiOPO4 (space group Pna21), has been refined at room temperature, at 673 K, and at 973 K, by using accurate single-crystal x-ray diffraction techniques at high resolution (dmin = 0.35 A). The data show a large amount of anharmonic motion of the potassium ions, increasing with temperature. To describe this motion, two models are developed: a normal refinement including potassium anharmonic thermal displacement parameters, which describes the average motion of the alkaline sites, and another model in which the potassium sites are split within the harmonic approximation and the displacements of the potassium ions versus temperature are des…

Measurement and modelization of cubic nonlinearity in KTiOPO/sub 4/

CCDC 183778: Experimental Crystal Structure Determination

Related Article: S.Jacquot-Rousseau, G.Schmitt, B.Laude, M.M.Kubicki, P.Delarue|2002|Acta Crystallogr.,Sect.E:Struct.Rep.Online|58|o364|doi:10.1107/S1600536802004014