Materials Data on NbGa3 by Materials Project

Abstract

NbGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with sixteen equivalent GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with eight equivalent GaNb4Ga8 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.92 Å) Nb–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Nb and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the second Ga site, Ga is bonded to four equivalent Nb and eight Ga atoms to form GaNb4Ga8 cuboctahedra that share corners with twelve equivalent GaNb4Ga8 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with eight equivalent GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with ten equivalent GaNb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å.