Materials Data on KYbBr3 by Materials Project

Abstract

KYbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.30–3.87 Å. Yb2+ is bonded to six Br1- atoms to form corner-sharing YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing BrK2Yb2 tetrahedra.