Materials Data on Y2(AlNi)5 by Materials Project

Abstract

Y2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.30 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.14 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.32 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.07–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.32 Å. In the fifth Y site, Y is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.76–3.33 Å. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.78–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.43–2.45 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.49 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Al bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.52 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.50 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.46–2.50 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.51 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ni–Al bond lengths. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.57–2.62 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.63 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Y and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms.