Materials Data on KGa3 by Materials Project

Abstract

KGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to three K and twelve Ga atoms. There are one shorter (3.69 Å) and two longer (3.70 Å) K–K bond lengths. There are a spread of K–Ga bond distances ranging from 3.70–3.74 Å. In the second K site, K is bonded in a 12-coordinate geometry to four equivalent K and twelve Ga atoms. There are four shorter (3.57 Å) and eight longer (3.77 Å) K–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five K and five Ga atoms. There are one shorter (2.47 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Ga atoms.