Materials Data on Rb2S by Materials Project

Abstract

Rb2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with twelve equivalent RbS6 octahedra, corners with twelve equivalent RbS5 trigonal bipyramids, edges with six equivalent RbS6 octahedra, faces with two equivalent RbS6 octahedra, and faces with six equivalent RbS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Rb–S bond lengths are 3.75 Å. In the second Rb1+ site, Rb1+ is bonded to five equivalent S2- atoms to form distorted RbS5 trigonal bipyramids that share corners with twelve equivalent RbS6 octahedra, corners with eight equivalent RbS5 trigonal bipyramids, edges with six equivalent RbS5 trigonal bipyramids, and faces with six equivalent RbS6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are three shorter (3.21 Å) and two longer (3.88 Å) Rb–S bond lengths. S2- is bonded in a 3-coordinate geometry to eleven Rb1+ atoms.