Materials Data on Mn3Au by Materials Project

Abstract

Mn3Au crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to one Mn and four equivalent Au atoms. The Mn–Mn bond length is 2.99 Å. All Mn–Au bond lengths are 2.76 Å. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Mn and two equivalent Au atoms. Both Mn–Mn bond lengths are 2.69 Å. Both Mn–Au bond lengths are 2.69 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Au atoms. All Mn–Au bond lengths are 2.73 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and four equivalent Au atoms. All Mn–Au bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to twelve Mn atoms.