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DOE OSTI2020

Materials Data on RbDyI3 by Materials Project

RbDyI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.71–4.14 Å. Dy is bonded to six I atoms to form corner-sharing DyI6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are two shorter (3.08 Å) and four longer (3.09 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second I site, I is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on RbDyI3 by Materials Project

RbDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are six shorter (3.74 Å) and two longer (4.03 Å) Rb–I bond lengths. Dy is bonded to six I atoms to form a mixture of edge and corner-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (3.11 Å) and two longer (3.12 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second I site, I is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗