Materials Data on GaAu2 by Materials Project

Abstract

Au2Ga crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to four Ga2+ atoms. There are a spread of Au–Ga bond distances ranging from 2.65–2.87 Å. In the second Au1- site, Au1- is bonded to four Ga2+ atoms to form distorted corner-sharing AuGa4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.69 Å) Au–Ga bond lengths. In the third Au1- site, Au1- is bonded in a 5-coordinate geometry to five Ga2+ atoms. There are a spread of Au–Ga bond distances ranging from 2.65–2.82 Å. In the fourth Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Ga2+ atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Au–Ga bond lengths. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a 8-coordinate geometry to eight Au1- atoms. In the second Ga2+ site, Ga2+ is bonded in a 9-coordinate geometry to nine Au1- atoms.