Materials Data on KDyI3 by Materials Project

Abstract

KDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight I atoms. There are six shorter (3.60 Å) and two longer (4.03 Å) K–I bond lengths. Dy is bonded to six I atoms to form a mixture of corner and edge-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.11 Å) and two longer (3.13 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 K and two equivalent Dy atoms. In the second I site, I is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing IK2Dy2 tetrahedra.