Materials Data on Cd4SF6 by Materials Project

Abstract

Cd4SF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cd2+ is bonded to one S2- and six F1- atoms to form a mixture of distorted edge and corner-sharing CdSF6 pentagonal bipyramids. The Cd–S bond length is 2.48 Å. There are a spread of Cd–F bond distances ranging from 2.31–2.64 Å. S2- is bonded to four equivalent Cd2+ atoms to form SCd4 tetrahedra that share corners with eight equivalent FCd4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Cd2+ atoms. In the second F1- site, F1- is bonded to four equivalent Cd2+ atoms to form FCd4 tetrahedra that share corners with four equivalent SCd4 tetrahedra and edges with two equivalent FCd4 tetrahedra.