Materials Data on CsGa3 by Materials Project

Abstract

CsGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve Ga atoms. All Cs–Cs bond lengths are 3.81 Å. There are four shorter (3.75 Å) and eight longer (3.83 Å) Cs–Ga bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to three Cs and sixteen Ga atoms. The Cs–Cs bond length is 3.74 Å. There are a spread of Cs–Ga bond distances ranging from 3.81–4.19 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.89 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Cs and five Ga atoms. There are one shorter (2.47 Å) and one longer (2.59 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ga atoms.