Structure investigations of the high-temperature phases of La2Si2O7, Gd2Si2O7 and Sm2Si2O7

Abstract

Synchrotron X-ray powder diffraction data have been applied to study the pressure dependence of the type G La2Si2O7 structure, to test the precision of the type E Gd2Si2O7 structure and to investigate the unknown type F Sm2Si2O7 structure. Type G La2Si2O7 shows a phase transition above 150 kbar at 300 K. The precision of the atomic coordinates obtained from a profile refinement of the synchrotron powder diffraction data of type E Gd2Si2O7 is one order of magnitude lower than that known from a single crystal X-ray diffraction analysis. The positions in the type F Sm2Si2O7 structure of the Sm and Si atoms were located from packing considerations using the similarity between the type F Sm2Si2O7 structure and the type G Ce2Si2O7 structure. The crystal structure of type F Sm2Si2O7 was solved and refined from single crystal X-ray diffraction data. The structure is triclinic, a = 8.553 (5), b = 12.849 (5), c = 5.392 (2) Å, α = 91.08 (2), β = 88.61 (4), γ = 89.68 (4)° . Space group P1, No. 2, Z = 4, for the composition Sm2Si2O7. The structure has SmO7 and SmO8 coordination polyhedra and Si2O76- ions. The two independent Si2O76- ions have the angles Si-O-Si of 132(1)°. © Acta Chemica Scandinavica 1997.