Materials Data on Cs2Ge2S5 by Materials Project

Abstract

Cs2Ge2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.24 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.29 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to three Cs1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+ and two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ge4+ atoms.