Materials Data on Mn(CuS)2 by Materials Project

Abstract

Mn(CuS)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six S2- atoms. All Mn–Cu bond lengths are 2.49 Å. There are three shorter (2.60 Å) and three longer (2.82 Å) Mn–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four S2- atoms. There are two shorter (2.33 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.