Materials Data on Re4As5S4 by Materials Project

Abstract

Re4As5S4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re+3.75+ is bonded in a 6-coordinate geometry to three equivalent As+1.40- and three equivalent S2- atoms. All Re–As bond lengths are 2.65 Å. All Re–S bond lengths are 2.35 Å. There are two inequivalent As+1.40- sites. In the first As+1.40- site, As+1.40- is bonded in a tetrahedral geometry to four equivalent As+1.40- atoms. All As–As bond lengths are 2.51 Å. In the second As+1.40- site, As+1.40- is bonded to three equivalent Re+3.75+ and one As+1.40- atom to form a mixture of distorted edge and corner-sharing AsRe3As tetrahedra. S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.75+ atoms.