DOI: 10.17188/1654732
title: Materials Data on Mn4Al9 by Materials Project

description: Mn4Al9 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to four Mn and ten Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.76–3.04 Å. There are a spread of Mn–Al bond distances ranging from 2.54–3.11 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.74 Å. There are a spread of Mn–Al bond distances ranging from 2.46–2.68 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Mn–Al bond distances ranging from 2.37–2.57 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are one shorter (2.59 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.48–2.63 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.48–2.63 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two Mn and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.41–2.72 Å. In the seventh Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.60 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to two Mn and ten Al atoms. The Mn–Mn bond length is 2.87 Å. There are a spread of Mn–Al bond distances ranging from 2.38–2.84 Å. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to four Mn and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.57–3.22 Å. There are sixteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and four Al atoms. There are two shorter (2.75 Å) and two longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Mn and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.81 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to four Mn and four Al atoms. All Al–Al bond lengths are 2.86 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to five Mn and four Al atoms. There are two shorter (2.79 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to four Mn and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.95 Å. In the sixth Al site, Al is bonded to eight Mn and four Al atoms to form face-sharing AlMn8Al4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.49–2.61 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Mn and four Al atoms. All Al–Al bond lengths are 2.87 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.83 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to five Mn and six Al atoms. There are one shorter (2.71 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Mn and six Al atoms. There are one shorter (2.57 Å) and one longer (2.79 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Mn and four Al atoms. There are one shorter (2.82 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to three Mn and three Al atoms. There are one shorter (2.60 Å) and one longer (2.70 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded in a 11-coordinate geometry to four Mn and seven Al atoms. The Al–Al bond length is 2.71 Å. In the fourteenth Al site, Al is bonded in a 11-coordinate geometry to five Mn and six Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to five Mn and seven Al atoms. The Al–Al bond length is 2.45 Å. In the sixteenth Al site, Al is bonded in a 10-coordinate geometry to four Mn and six Al atoms.