Materials Data on Al3Ni5 by Materials Project

Abstract

Ni5Al3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Al atoms. There are two shorter (2.60 Å) and four longer (2.65 Å) Ni–Ni bond lengths. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. In the second Ni site, Ni is bonded to six Ni and six Al atoms to form distorted NiAl6Ni6 cuboctahedra that share corners with twelve equivalent NiAl6Ni6 cuboctahedra, edges with four equivalent NiAl4Ni8 cuboctahedra, and faces with eight NiAl6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent NiAl4Ni8 cuboctahedra, edges with eight equivalent NiAl6Ni6 cuboctahedra, and faces with six NiAl6Ni6 cuboctahedra. All Ni–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Ni atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to eight Ni atoms.