Materials Data on Cd4SiS6 by Materials Project

Abstract

Cd4SiS6 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 4-coordinate geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.56–2.66 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 and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.61 Å. In the third 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 2.57–3.30 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CdS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.