Materials Data on Rb3SbSe4 by Materials Project

Rb3SbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.04 Å. In the second Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with five equivalent SbSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one SbSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.47–3.92 Å. Sb5+ is bonded to four Se2- atoms to form SbSe4 tetrahedra that share corners with five equivalent RbSe7 pentagonal bipyramids and an edgeedge with one RbSe7 pentagonal bipyramid. There are three shorter (2.52 Å) and one longer (2.53 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+, one Sb5+, and one Se2- atom. The Se–Se bond length is 3.38 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sb5+ atom. In the third Se2- site, Se2- is bonded to five Rb1+ and one Sb5+ atom to form edge-sharing SeRb5Sb octahedra.