Single-Crystal Structure of HP-Sc2TeO6 Prepared by High-Pressure/High-Temperature Synthesis

The first high-pressure scandium tellurate HP-Sc2TeO6 was synthesized from an NP-Sc2TeO6 normal-pressure precursor at 12 GPa and 1173 K using a multianvil apparatus (1000 t press, Walker-type module). The compound crystallizes in the monoclinic space group P2/c (no. 13) with a = 729.43(3), b = 512.52(2), c = 1095.02(4) pm and beta = 103.88(1)degrees. The structure was refined from X-ray single-crystal diffractometer data: R-1 = 0.0261, wR(2) = 0.0344, 568 F-2 values and 84 variables. HP-Sc2TeO6 is isostructural to Yb2WO6 and is built up from TeO6 octahedra, typical for tellurate(VI) compounds. During synthesis, a reconstructive transition from P321 (normal-pressure modification) to P2/c (high-pressure modification) takes place and the scandium-oxygen distances as well as the coordination number of scandium increase. However, the coordination sphere around the Te6+ cations gets only slightly distorted. High-temperature powder XRD investigations revealed a back-transformation of HP-Sc2TeO6 to the ambient-pressure modification above 973 K.

Automated summary

The first high-pressure scandium tellurate HP-Sc2TeO6 was successfully synthesized from a low-pressure precursor. It crystallizes in the monoclinic space group P2/c and undergoes a reconstructive transition during synthesis. High-temperature investigations showed a back-transformation of HP-Sc2TeO6 to the normal-pressure form above 973 K.