Materials Data on RbMnBr3 by Materials Project

Abstract

RbMnBr3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.68–3.83 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent Br1- atoms to form face-sharing MnBr6 octahedra. There are three shorter (2.69 Å) and three longer (2.71 Å) Mn–Br bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent Br1- atoms to form face-sharing MnBr6 octahedra. There are three shorter (2.69 Å) and three longer (2.71 Å) Mn–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 Rb1+ and two equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Mn2+ atoms.