DOI: 10.17188/1280122
title: Materials Data on Y3Al19Ni5 by Materials Project

description: Al19Ni5Y3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.11–3.35 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.34 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.41 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.43 Å. In the sixth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.41 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.78 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the eighth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. In the tenth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. There are thirty-eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. The Al–Al bond length is 3.16 Å. In the seventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.20 Å. In the ninth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–2.90 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.17 Å. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.78 Å. In the thirteenth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.09 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the sixteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.78 Å. In the eighteenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are two shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.69 Å. In the twenty-second Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.76 Å. In the twenty-fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. The Al–Al bond length is 2.88 Å. In the twenty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. The Al–Al bond length is 3.05 Å. In the twenty-sixth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twenty-seventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. The Al–Al bond length is 3.18 Å. In the twenty-eighth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.83 Å. In the twenty-ninth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the thirtieth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-third Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the thirty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. In the thirty-sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-eighth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom.