Materials Data on Mn3Bi by Materials Project

Abstract

Mn3Bi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to four equivalent Mn and two equivalent Bi atoms. There are two shorter (2.81 Å) and two longer (2.95 Å) Mn–Mn bond lengths. Both Mn–Bi bond lengths are 2.90 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to eight Mn and three Bi atoms. There are two shorter (2.68 Å) and two longer (3.10 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.79–3.15 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Mn atoms. In the second Bi site, Bi is bonded in a 12-coordinate geometry to twelve equivalent Mn and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.10 Å.