Materials Data on ZrGa3 by Materials Project

Abstract

ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with eight equivalent ZrGa12 cuboctahedra, edges with four equivalent ZrGa12 cuboctahedra, edges with sixteen GaZr4Ga8 cuboctahedra, faces with five equivalent ZrGa12 cuboctahedra, and faces with eight GaZr4Ga8 cuboctahedra. There are a spread of Zr–Ga bond distances ranging from 2.83–3.06 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight Ga atoms. There are four shorter (2.97 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten GaZr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form GaZr4Ga8 cuboctahedra that share corners with twelve GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten GaZr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.82 Å.