Materials Data on Cd4GeS6 by Materials Project
Cd4GeS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four 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 2.58–3.35 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with five CdS4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.61 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with five CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.64 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.66 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Ge4+ atom. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ 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 to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.