Materials Data on KDyBr3 by Materials Project

Abstract

KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.35–3.86 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are two shorter (2.87 Å) and four longer (2.88 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids.