Materials Data on Rb2WSe4 by Materials Project

Abstract

Rb2WSe4 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 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.70–3.83 Å. W6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of W–Se bond distances ranging from 2.33–2.36 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the second Se2- site, Se2- is bonded to five Rb1+ and one W6+ atom to form a mixture of distorted edge and corner-sharing SeRb5W octahedra. The corner-sharing octahedra tilt angles range from 19–69°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom.