Materials Data on RbFeSe2 by Materials Project

Abstract

RbFeSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with six equivalent FeSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with five equivalent FeSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.59–3.75 Å. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent RbSe8 hexagonal bipyramids, edges with five equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent FeSe4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.34 Å) Fe–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe3+ atoms.