Materials Data on Rb3MnBr5 by Materials Project

Abstract

Rb3MnBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are two shorter (3.86 Å) and eight longer (3.92 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.41–3.77 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Mn–Br bond lengths are 2.48 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded to six Rb1+ atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.