Materials Data on RbGa3 by Materials Project

Abstract

RbGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Rb and twelve Ga atoms. All Rb–Rb bond lengths are 3.76 Å. There are four shorter (3.65 Å) and eight longer (3.82 Å) Rb–Ga bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to three Rb and sixteen Ga atoms. The Rb–Rb bond length is 3.71 Å. There are a spread of Rb–Ga bond distances ranging from 3.76–4.15 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.57 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Rb and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Rb and five Ga atoms. The Ga–Ga bond length is 2.49 Å.