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DOE OSTI2020

Materials Data on KDyO3 by Materials Project

KDyO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent DyO6 octahedra. All K–O bond lengths are 3.16 Å. Dy is bonded to six equivalent O atoms to form DyO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.23 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KDyO2 by Materials Project

KDyO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent DyO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.82 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Dy–O bond lengths are 2.32 Å. O2- is bonded to three equivalent K1+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing OK3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗