Materials Data on Al8Zn3CdS16 by Materials Project

Abstract

CdZn3Al8S16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with twelve AlS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.46 Å) and one longer (2.48 Å) Cd–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.37 Å) and three longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.37 Å) and three longer (2.38 Å) Zn–S bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent CdS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and edges with six AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with two equivalent CdS4 tetrahedra, corners with four ZnS4 tetrahedra, and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.40–2.46 Å. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share a cornercorner with one CdS4 tetrahedra, corners with five ZnS4 tetrahedra, and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.40–2.45 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Al3+ atoms to form distorted SAl3Cd tetrahedra that share corners with three equivalent SAl3Cd tetrahedra, corners with nine SAl3Zn trigonal pyramids, and edges with three equivalent SAl3Zn trigonal pyramids. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form distorted SAl3Zn trigonal pyramids that share corners with twelve SAl3Zn trigonal pyramids and edges with three equivalent SAl3Cd tetrahedra. In the third S2- site, S2- is bonded to one Cd2+ and three Al3+ atoms to form distorted SAl3Cd tetrahedra that share corners with three SAl3Cd tetrahedra, corners with nine SAl3Zn trigonal pyramids, edges with two equivalent SAl3Cd tetrahedra, and an edgeedge with one SAl3Zn trigonal pyramid. In the fourth S2- site, S2- is bonded to one Zn2+ and three Al3+ atoms to form distorted SAl3Zn trigonal pyramids that share corners with twelve SAl3Zn trigonal pyramids, an edgeedge with one SAl3Cd tetrahedra, and edges with two equivalent SAl3Zn trigonal pyramids. In the fifth S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form distorted SAl3Zn trigonal pyramids that share corners with six equivalent SAl3Cd tetrahedra, corners with six SAl3Zn trigonal pyramids, and edges with three equivalent SAl3Zn trigonal pyramids. In the sixth S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form distorted SAl3Zn trigonal pyramids that share corners with three equivalent SAl3Cd tetrahedra, corners with nine SAl3Zn trigonal pyramids, and edges with three equivalent SAl3Zn trigonal pyramids. In the seventh S2- site, S2- is bonded to one Zn2+ and three Al3+ atoms to form distorted SAl3Zn trigonal pyramids that share corners with five SAl3Cd tetrahedra, corners with seven SAl3Zn trigonal pyramids, and edges with three SAl3Zn trigonal pyramids. In the eighth S2- site, S2- is bonded to one Zn2+ and three Al3+ atoms to form distorted SAl3Zn trigonal pyramids that share corners with four equivalent SAl3Cd tetrahedra, corners with eight SAl3Zn trigonal pyramids, and edges with three SAl3Zn trigonal pyramids.