Materials Data on CdSb6(S2I)4 by Materials Project

Abstract

CdSb6(S2I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent SbS4I square pyramids and edges with four SbS4I square pyramids. There are a spread of Cd–S bond distances ranging from 2.71–2.84 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four S2- and one I1- atom to form distorted SbS4I square pyramids that share a cornercorner with one CdS6 octahedra, an edgeedge with one CdS6 octahedra, and edges with three SbS4I square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sb–S bond distances ranging from 2.51–3.21 Å. The Sb–I bond length is 3.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- and two equivalent I1- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.32 Å. There are one shorter (3.15 Å) and one longer (3.61 Å) Sb–I bond lengths. In the third Sb3+ site, Sb3+ is bonded to three S2- and two I1- atoms to form distorted SbS3I2 square pyramids that share an edgeedge with one CdS6 octahedra and edges with two equivalent SbS4I square pyramids. There are one shorter (2.48 Å) and two longer (2.59 Å) Sb–S bond lengths. There are one shorter (3.44 Å) and one longer (3.46 Å) Sb–I bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Cd2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Sb3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to three Sb3+ atoms.