Materials Data on Rb2Cd3S4 by Materials Project
Rb2Cd3S4 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 to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS7 pentagonal bipyramids, corners with six equivalent CdS4 tetrahedra, edges with two equivalent RbS6 octahedra, edges with two equivalent RbS7 pentagonal bipyramids, edges with four equivalent CdS4 tetrahedra, and faces with two equivalent RbS6 octahedra. There are a spread of Rb–S bond distances ranging from 3.51–3.86 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with eight equivalent CdS4 tetrahedra, edges with two equivalent RbS6 octahedra, edges with two equivalent RbS7 pentagonal bipyramids, edges with two equivalent CdS4 tetrahedra, and faces with two equivalent RbS7 pentagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.36–3.58 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent RbS6 octahedra, corners with three equivalent RbS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, an edgeedge with one RbS6 octahedra, edges with two equivalent RbS7 pentagonal bipyramids, and an edgeedge with one CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–91°. There are a spread of Cd–S bond distances ranging from 2.54–2.69 Å. In the second Cd2+ site, Cd2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.52–2.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Cd2+ atoms. In the second S2- site, S2- is bonded to three Rb1+ and three Cd2+ atoms to form a mixture of distorted corner and edge-sharing SRb3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms.