Materials Data on Mn4Al19 by Materials Project

Abstract

Mn4Al19 is beta Plutonium-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form distorted MnAl12 cuboctahedra that share corners with five equivalent MnAl12 cuboctahedra, a faceface with one MnAl12 cuboctahedra, and a faceface with one AlMn2Al10 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.37–2.95 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to eleven Al atoms. There are a spread of Mn–Al bond distances ranging from 2.32–2.99 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three Mn and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.46–2.99 Å. In the second Al site, Al is bonded to two equivalent Mn and ten Al atoms to form distorted AlMn2Al10 cuboctahedra that share an edgeedge with one AlMn2Al10 cuboctahedra and faces with two equivalent MnAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.63–2.94 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to one Mn and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.92 Å. In the fourth Al site, Al is bonded in a 1-coordinate geometry to three Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.99 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to three Mn and eleven Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.05 Å. In the sixth Al site, Al is bonded in a distorted single-bond geometry to one Mn and five Al atoms. The Al–Al bond length is 2.99 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mn and ten Al atoms. All Al–Al bond lengths are 2.91 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to three Mn and ten Al atoms. There are two shorter (2.86 Å) and one longer (3.02 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and thirteen Al atoms. The Al–Al bond length is 3.01 Å.