Crystal chemistry and crystallography of the SrR2CuO5 (R=lanthanides) phases

The crystal chemistry and crystallography of the compounds SrR2CuO5 (Sr-121, R=lanthanides) were investigated using the powder X-ray Rietveld refinement technique. Among the 11 compositions studied, only R=Dy and Ho formed the stable SrR2CuO5 phase. SrR2CuO5 was found to be isostructural with the “green phase”, BaR2CuO5. The basic structure is orthorhombic with space group Pnma. The lattice parameters for SrDyCuO5 are a=12.08080(6) Å, b=5.60421(2) Å, c=7.12971(3) Å, V=482.705(4) Å3, and Z=8; and for the Ho analog are a=12.03727(12) Å, b=5.58947(7) Å, c=7.10169(7) Å, V=477.816(9) Å3, and Z=8. In the SrR2CuO5 structure, each R is surrounded by seven oxygen atoms, forming a monocapped trigonal prism (RO7). The isolated CuO5 group forms a distorted square pyramid. Consecutive layers of prisms are stacked in the b-direction. Bond valence calculations imply that residual strain is largely responsible for the narrow stability of the SrR2CuO5 phases with R=Dy and Ho only. X-ray powder reference diffraction patterns for SrDy2CuO5 and SrHo2CuO5 were determined.