Materials Data on Mn5(NiBi2)2 by Materials Project

Abstract

Ni2Mn5Bi4 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 6-coordinate geometry to three equivalent Mn, three equivalent Ni, and three equivalent Bi atoms. All Mn–Mn bond lengths are 2.99 Å. All Mn–Ni bond lengths are 2.56 Å. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Mn, two equivalent Ni, and six Bi atoms. Both Mn–Ni bond lengths are 2.66 Å. There are a spread of Mn–Bi bond distances ranging from 2.94–3.07 Å. Ni is bonded in a 10-coordinate geometry to six Mn and four Bi atoms. There are one shorter (2.66 Å) and three longer (2.89 Å) Ni–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in an octahedral geometry to six equivalent Mn atoms. In the second Bi site, Bi is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Ni atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to six Mn and two equivalent Ni atoms.