DOI: 10.17188/1686682
title: Materials Data on Mn5Al31Cu3 by Materials Project

description: Mn5Cu3Al31 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–3.09 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Mn and eleven Al atoms. The Mn–Mn bond length is 2.86 Å. There are a spread of Mn–Al bond distances ranging from 2.37–2.85 Å. In the third Mn site, Mn is bonded to twelve Al atoms to form MnAl12 cuboctahedra that share faces with two equivalent AlMn4Al8 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.47–2.81 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Cu–Al bond distances ranging from 2.52–2.81 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.71 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three Cu and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.88 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two Mn and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Cu, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.92 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Mn, two equivalent Cu, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.90 Å. In the fifth Al site, Al is bonded in a 1-coordinate geometry to one Mn, two Cu, and four Al atoms. There are one shorter (2.79 Å) and one longer (2.96 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Mn, one Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and two equivalent Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.81 Å. In the ninth Al site, Al is bonded in a 1-coordinate geometry to two Mn, one Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.79 Å. In the tenth Al site, Al is bonded to four Mn and eight Al atoms to form distorted AlMn4Al8 cuboctahedra that share a faceface with one MnAl12 cuboctahedra and a faceface with one AlMn4Al8 cuboctahedra. There are one shorter (2.54 Å) and three longer (2.69 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to three Mn and ten Al atoms. There are two shorter (2.80 Å) and two longer (3.07 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 1-coordinate geometry to two Mn, one Cu, and four Al atoms. In the thirteenth Al site, Al is bonded in a 11-coordinate geometry to two Mn and nine Al atoms.