Materials Data on BeGa3 by Materials Project

Abstract

BeGa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ga atoms to form BeGa12 cuboctahedra that share corners with four equivalent BeGa12 cuboctahedra, corners with eight equivalent GaBe4Ga8 cuboctahedra, edges with eight equivalent BeGa12 cuboctahedra, edges with sixteen equivalent GaBe4Ga8 cuboctahedra, faces with four equivalent BeGa12 cuboctahedra, and faces with fourteen GaBe4Ga8 cuboctahedra. There are eight shorter (2.79 Å) and four longer (2.89 Å) Be–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Be and eight Ga atoms to form distorted GaBe4Ga8 cuboctahedra that share corners with twelve equivalent GaBe4Ga8 cuboctahedra, edges with eight equivalent BeGa12 cuboctahedra, edges with sixteen GaBe4Ga8 cuboctahedra, faces with four equivalent BeGa12 cuboctahedra, and faces with fourteen GaBe4Ga8 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Be and eight equivalent Ga atoms to form GaBe4Ga8 cuboctahedra that share corners with four equivalent GaBe4Ga8 cuboctahedra, corners with eight equivalent BeGa12 cuboctahedra, edges with twenty-four GaBe4Ga8 cuboctahedra, faces with six equivalent BeGa12 cuboctahedra, and faces with twelve GaBe4Ga8 cuboctahedra.