Materials Data on Ga3Ni5 by Materials Project

Abstract

Ni5Ga3 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 to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent NiGa6Ni6 cuboctahedra, and faces with six NiGa4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.62 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to six Ni and six Ga atoms to form distorted NiGa6Ni6 cuboctahedra that share corners with twelve equivalent NiGa6Ni6 cuboctahedra, edges with four equivalent NiGa4Ni8 cuboctahedra, and faces with eight NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.64 Å. All Ni–Ga bond lengths are 2.53 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to ten Ni atoms.