Materials Data on KGeBr3 by Materials Project

Abstract

KGeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of K–Br bond distances ranging from 3.87–4.05 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ge–Br bond distances ranging from 2.61–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Ge2+ atoms.