Materials Data on Lu10Ni28As19 by Materials Project

Abstract

Lu10Ni28As19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to ten Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 3.01–3.23 Å. There are a spread of Lu–As bond distances ranging from 2.94–3.01 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to nine Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 2.96–3.29 Å. There are a spread of Lu–As bond distances ranging from 2.90–2.99 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are three shorter (3.14 Å) and six longer (3.16 Å) Lu–Ni bond lengths. All Lu–As bond lengths are 2.91 Å. In the fourth Lu site, Lu is bonded in a 8-coordinate geometry to eight Ni and six As atoms. There are a spread of Lu–Ni bond distances ranging from 2.93–3.16 Å. There are four shorter (2.95 Å) and two longer (2.99 Å) Lu–As bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to four Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu4As4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with ten NiLu3As4 tetrahedra, edges with seven NiLu4As4 tetrahedra, and faces with five NiLu3As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.45 Å. In the third Ni site, Ni is bonded to three Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu3As4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.39 Å) Ni–As bond lengths. In the fourth Ni site, Ni is bonded to four Lu and four As atoms to form a mixture of distorted corner, edge, and face-sharing NiLu4As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.39 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Lu and three As atoms. There are a spread of Ni–As bond distances ranging from 2.23–2.28 Å. In the sixth Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with nine NiLu4As4 tetrahedra, edges with six NiLu3As4 tetrahedra, and faces with five NiLu4As4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ni–As bond lengths. In the seventh Ni site, Ni is bonded to three Lu and four As atoms to form distorted NiLu3As4 tetrahedra that share corners with eight NiLu4As4 tetrahedra, edges with seven NiLu3As4 tetrahedra, and faces with four NiLu4As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.43 Å. In the eighth Ni site, Ni is bonded to two Lu and four As atoms to form distorted NiLu2As4 tetrahedra that share corners with eight NiLu4As4 tetrahedra, edges with two NiLu3As4 tetrahedra, and faces with four NiLu3As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.31–2.36 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Lu and three equivalent As atoms. All Ni–As bond lengths are 2.29 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to five As atoms. There are a spread of Ni–As bond distances ranging from 2.40–2.71 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Lu and three equivalent Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to four equivalent Lu and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to four Lu and five Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to four Lu and five Ni atoms.