Materials Data on Rb2Si2Se5 by Materials Project

Abstract

Rb2Si2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.50–4.07 Å. In the second 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 3.51–4.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.20–2.34 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.19–2.34 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Si4+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two Rb1+ and two Si4+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent Si4+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.