DOI: 10.17188/1722477
title: Materials Data on Al119Cr16Fe13 by Materials Project

description: Cr16Fe13Al119 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Cr sites. In the first Cr site, Cr is bonded to one Fe and eleven Al atoms to form CrAl11Fe cuboctahedra that share a cornercorner with one FeAl12 cuboctahedra, an edgeedge with one FeAl11Cr cuboctahedra, and a faceface with one FeAl11Cr cuboctahedra. The Cr–Fe bond length is 2.73 Å. There are a spread of Cr–Al bond distances ranging from 2.55–2.82 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.51–3.05 Å. There are a spread of Cr–Al bond distances ranging from 2.61–2.92 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.58–3.09 Å. There are a spread of Cr–Al bond distances ranging from 2.57–2.84 Å. In the fourth Cr site, Cr is bonded to two equivalent Fe and ten Al atoms to form distorted CrAl10Fe2 cuboctahedra that share a cornercorner with one CrAl9Cr3 cuboctahedra, a cornercorner with one FeAl11Cr cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. Both Cr–Fe bond lengths are 2.69 Å. There are a spread of Cr–Al bond distances ranging from 2.44–2.73 Å. In the fifth Cr site, Cr is bonded to three Cr and nine Al atoms to form CrAl9Cr3 cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra and a faceface with one AlAl5Cr6Fe cuboctahedra. The Cr–Cr bond length is 2.31 Å. There are a spread of Cr–Al bond distances ranging from 2.51–2.75 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to three Cr and nine Al atoms. The Cr–Cr bond length is 2.34 Å. There are a spread of Cr–Al bond distances ranging from 2.47–2.75 Å. In the seventh Cr site, Cr is bonded in a distorted q6 geometry to one Fe and eleven Al atoms. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Al bond distances ranging from 2.49–2.79 Å. In the eighth Cr site, Cr is bonded in a 10-coordinate geometry to five Cr, one Fe, and four Al atoms. Both Cr–Cr bond lengths are 2.78 Å. The Cr–Fe bond length is 2.57 Å. There are a spread of Cr–Al bond distances ranging from 2.39–2.56 Å. In the ninth Cr site, Cr is bonded in a 10-coordinate geometry to six Cr and four Al atoms. There are one shorter (2.44 Å) and two longer (2.92 Å) Cr–Cr bond lengths. There are two shorter (2.43 Å) and two longer (2.58 Å) Cr–Al bond lengths. In the tenth Cr site, Cr is bonded in a 9-coordinate geometry to five Cr and eight Al atoms. The Cr–Cr bond length is 2.27 Å. There are a spread of Cr–Al bond distances ranging from 2.64–2.79 Å. In the eleventh Cr site, Cr is bonded in a distorted q6 geometry to one Cr and nine Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.69 Å. In the twelfth Cr site, Cr is bonded in a distorted q6 geometry to one Fe and eleven Al atoms. The Cr–Fe bond length is 2.77 Å. There are a spread of Cr–Al bond distances ranging from 2.49–2.79 Å. In the thirteenth Cr site, Cr is bonded to two equivalent Fe and ten Al atoms to form distorted CrAl10Fe2 cuboctahedra that share a cornercorner with one FeAl11Cr cuboctahedra and a faceface with one AlAl7Cr2Fe3 cuboctahedra. Both Cr–Fe bond lengths are 2.68 Å. There are a spread of Cr–Al bond distances ranging from 2.44–2.73 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.89 Å. In the second Fe site, Fe is bonded to one Cr and eleven Al atoms to form distorted FeAl11Cr cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra, an edgeedge with one CrAl11Fe cuboctahedra, an edgeedge with one FeAl12 cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.59–2.87 Å. In the third Fe site, Fe is bonded to one Cr and eleven Al atoms to form FeAl11Cr cuboctahedra that share a cornercorner with one FeAl12 cuboctahedra, an edgeedge with one FeAl11Cr cuboctahedra, and a faceface with one CrAl11Fe cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.43–2.71 Å. In the fourth Fe site, Fe is bonded to one Cr and eleven Al atoms to form distorted FeAl11Cr cuboctahedra that share a cornercorner with one CrAl10Fe2 cuboctahedra, edges with two FeAl11Cr cuboctahedra, and a faceface with one AlAl7Cr2Fe3 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.57–2.82 Å. In the fifth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.86 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–3.02 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to one Cr and eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.88 Å. In the eighth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.83 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.42–3.04 Å. In the tenth Fe site, Fe is bonded in a distorted q6 geometry to one Cr and nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. In the eleventh Fe site, Fe is bonded to twelve Al atoms to form distorted FeAl12 cuboctahedra that share a cornercorner with one CrAl11Fe cuboctahedra, a cornercorner with one FeAl11Cr cuboctahedra, and edges with two FeAl11Cr cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.43–2.95 Å. There are seventy-three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.88 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Cr, two Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.07 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and four Al atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.96 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.07 Å. In the eighth Al site, Al is bonded in a distorted single-bond geometry to one Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.95 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to one Cr, three Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.73 Å. In the tenth Al site, Al is bonded in a 9-coordinate geometry to two Cr, one Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.78 Å. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.86 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.97 Å. In the thirteenth Al site, Al is bonded in a 1-coordinate geometry to one Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–3.13 Å. In the fourteenth Al site, Al is bonded in a 1-coordinate geometry to one Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.99 Å. In the fifteenth Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and six Al atoms. There are two shorter (2.78 Å) and two longer (2.85 Å) Al–Al bond lengths. In the sixteenth Al site, Al is bonded in a 2-coordinate geometry to two Fe and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.95 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Cr, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.09 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.08 Å. In the nineteenth Al site, Al is bonded in a 1-coordinate geometry to one Cr, two Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.09 Å. In the twentieth Al site, Al is bonded in a 9-coordinate geometry to two Cr, one Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.08 Å. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–3.00 Å. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to two Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.87 Å. In the twenty-third Al site, Al is bonded in a 12-coordinate geometry to one Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the twenty-fourth Al site, Al is bonded to six Cr, one Fe, and five Al atoms to form distorted AlAl5Cr6Fe cuboctahedra that share an edgeedge with one AlAl5Cr6Fe cuboctahedra and a faceface with one CrAl9Cr3 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.58 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 1-coordinate geometry to one Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.74 Å. In the twenty-sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–3.07 Å. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the twenty-eighth Al site, Al is bonded in a 11-coordinate geometry to two Cr, one Fe, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.85 Å. In the twenty-ninth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–3.02 Å. In the thirtieth Al site, Al is bonded in a 11-coordinate geometry to one Cr, three Fe, and seven Al atoms. There are one shorter (2.60 Å) and two longer (2.65 Å) Al–Al bond lengths. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to one Cr, one Fe, and four Al atoms. Both Al–Al bond lengths are 2.71 Å. In the thirty-second Al site, Al is bonded in a 11-coordinate geometry to two Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.90 Å. In the thirty-third Al site, Al is bonded in a 10-coordinate geometry to three Cr, two Fe, and five Al atoms. There are one shorter (2.58 Å) and two longer (2.73 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.94 Å. In the thirty-fifth Al site, Al is bonded in a 1-coordinate geometry to one Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.73 Å. In the thirty-sixth A