Materials Data on Rb2SnSe3 by Materials Project
Rb2SnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share corners with two equivalent RbSe6 octahedra, corners with five equivalent SnSe4 tetrahedra, edges with three equivalent RbSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Rb–Se bond distances ranging from 3.58–3.84 Å. In the second 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 3.54–4.09 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with five equivalent RbSe6 octahedra, an edgeedge with one RbSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–89°. There are a spread of Sn–Se bond distances ranging from 2.50–2.65 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRb5Sn octahedra. The corner-sharing octahedra tilt angles range from 5–64°. In the third Se2- site, Se2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRb5Sn octahedra. The corner-sharing octahedra tilt angles range from 5–64°.