Materials Data on Sc3Ga2 by Materials Project

Abstract

Sc3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.77–3.06 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–3.46 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.80–3.25 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to nine Sc and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Sc atoms.