Materials Data on Cs2CdGe3S8 by Materials Project

Abstract

Cs2CdGe3S8 crystallizes in the orthorhombic P2_12_12_1 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 3.56–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.04 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four GeS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.18–2.31 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.18–2.29 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.17–2.29 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Cd2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Cd2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Cd2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ge4+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Cd2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms.