Materials Data on ZnCd3GeS6 by Materials Project

Abstract

Cd3ZnGeS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.59–3.26 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent ZnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.59–2.61 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent ZnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.67 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with six CdS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.39–2.47 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third S2- site, S2- is bonded to three Cd2+ and one Zn2+ atom to form distorted corner-sharing SZnCd3 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+, one Zn2+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one Ge4+ atom.