Materials Data on Mn5(Bi2Pd)2 by Materials Project

Abstract

Mn5Pd2Bi4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Mn, two equivalent Pd, and six Bi atoms. Both Mn–Mn bond lengths are 2.92 Å. Both Mn–Pd bond lengths are 2.74 Å. There are a spread of Mn–Bi bond distances ranging from 3.09–3.13 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to three equivalent Mn, three equivalent Pd, and four Bi atoms. All Mn–Pd bond lengths are 2.69 Å. There are three shorter (2.93 Å) and one longer (3.26 Å) Mn–Bi bond lengths. Pd is bonded in a 10-coordinate geometry to six Mn and four Bi atoms. There are one shorter (2.83 Å) and three longer (2.97 Å) Pd–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Mn and two equivalent Pd atoms. In the second Bi site, Bi is bonded in a 10-coordinate geometry to ten Mn atoms. In the third Bi site, Bi is bonded in a distorted q6 geometry to six equivalent Mn and four equivalent Pd atoms.