Materials Data on Cd4SF6 by Materials Project

Abstract

Cd4SF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.35–2.39 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to three equivalent S2- and four F1- atoms. All Cd–S bond lengths are 2.73 Å. There are one shorter (2.38 Å) and three longer (2.41 Å) Cd–F bond lengths. S2- is bonded to six equivalent Cd2+ atoms to form SCd6 octahedra that share corners with twelve FCd4 tetrahedra, edges with six equivalent SCd6 octahedra, and edges with six equivalent FCd4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cd2+ atoms to form a mixture of edge and corner-sharing FCd4 tetrahedra. In the second F1- site, F1- is bonded to four Cd2+ atoms to form FCd4 tetrahedra that share corners with three equivalent SCd6 octahedra, corners with twelve FCd4 tetrahedra, and edges with six FCd4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third F1- site, F1- is bonded to four Cd2+ atoms to form FCd4 tetrahedra that share corners with three equivalent SCd6 octahedra, corners with ten FCd4 tetrahedra, edges with three equivalent SCd6 octahedra, and edges with three equivalent FCd4 tetrahedra. The corner-sharing octahedral tilt angles are 14°.