Materials Data on Mn3(CuBi)4 by Materials Project

Abstract

Mn3Cu4Bi4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted q6 geometry to four equivalent Cu and six Bi atoms. All Mn–Cu bond lengths are 2.73 Å. There are two shorter (3.01 Å) and four longer (3.04 Å) Mn–Bi bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Mn, three equivalent Cu, and four Bi atoms. All Cu–Cu bond lengths are 2.65 Å. There are three shorter (2.82 Å) and one longer (2.93 Å) Cu–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Mn and four equivalent Cu atoms. In the second Bi site, Bi is bonded in a distorted q6 geometry to six equivalent Mn and four equivalent Cu atoms.