Materials Data on Mn14Al56Ge3 by Materials Project

Abstract

Mn14Al56Ge3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.39–2.85 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to eleven Al atoms. There are a spread of Mn–Al bond distances ranging from 2.37–3.17 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to nine Al and one Ge atom. There are a spread of Mn–Al bond distances ranging from 2.42–2.53 Å. The Mn–Ge bond length is 2.84 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to two Mn, three Al, and one Ge atom. There are a spread of Al–Al bond distances ranging from 2.74–2.89 Å. The Al–Ge bond length is 2.73 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Mn, three equivalent Al, and one Ge atom. All Al–Al bond lengths are 2.65 Å. The Al–Ge bond length is 2.64 Å. In the third Al site, Al is bonded in a distorted linear geometry to two Mn and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to three Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.93 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mn and two equivalent Al atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Mn and three Al atoms. The Al–Al bond length is 2.81 Å. In the seventh Al site, Al is bonded in a 4-coordinate geometry to three Mn, seven Al, and one Ge atom. There are one shorter (2.67 Å) and one longer (2.79 Å) Al–Al bond lengths. The Al–Ge bond length is 2.97 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to three equivalent Mn and seven Al atoms. Both Al–Al bond lengths are 2.58 Å. In the ninth Al site, Al is bonded in a 1-coordinate geometry to three Mn, one Al, and one Ge atom. The Al–Ge bond length is 2.65 Å. In the tenth Al site, Al is bonded in a 10-coordinate geometry to two Mn, four Al, and one Ge atom. The Al–Ge bond length is 2.74 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight Al atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to one Mn and nine Al atoms.