Materials Data on V6Ga5 by Materials Project

Abstract

V6Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six V and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing VV6Ga6 cuboctahedra. There are two shorter (2.56 Å) and four longer (2.83 Å) V–V bond lengths. There are four shorter (2.57 Å) and two longer (2.77 Å) V–Ga bond lengths. In the second V site, V is bonded in a 7-coordinate geometry to four equivalent V and seven Ga atoms. There are a spread of V–Ga bond distances ranging from 2.60–2.72 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to six equivalent V and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine V atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight V atoms.