Materials Data on Mn2Al2Cu by Materials Project

Abstract

Mn2CuAl2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two Mn2CuAl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Mn–Mn bond lengths are 2.32 Å. All Mn–Al bond lengths are 2.53 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Cu atoms. All Mn–Cu bond lengths are 2.61 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Cu–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Cu atoms to form a mixture of distorted edge and corner-sharing AlCu4 cuboctahedra. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Mn atoms.