Materials Data on Rb2GeSe3 by Materials Project
Rb2GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.84 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 three equivalent GeSe4 tetrahedra, edges with four equivalent RbSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.48–3.79 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent RbSe7 pentagonal bipyramids, edges with three equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Rb1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeRb5Ge octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to five Rb1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeRb5Ge octahedra. The corner-sharing octahedra tilt angles range from 8–71°.