Materials Data on Nb5Ga4 by Materials Project
Nb5Ga4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six equivalent Ga atoms. Both Nb–Nb bond lengths are 2.74 Å. All Nb–Ga bond lengths are 2.85 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.64–2.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Nb and two equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaNb6Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Nb atoms.