La3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded to eight equivalent La(1) and four equivalent Zr(1) atoms to form distorted LaLa8Zr4 cuboctahedra that share corners with four equivalent Zr(1)La12 cuboctahedra, corners with fourteen equivalent La(1)La8Zr4 cuboctahedra, edges with six equivalent Zr(1)La12 cuboctahedra, edges with twelve equivalent La(1)La8Zr4 cuboctahedra, faces with four equivalent Zr(1)La12 cuboctahedra, and faces with sixteen equivalent La(1)La8Zr4 cuboctahedra. Zr(1) is bonded to twelve equivalent La(1) atoms to form ZrLa12 cuboctahedra that share corners with six equivalent Zr(1)La12 cuboctahedra, corners with twelve equivalent La(1)La8Zr4 cuboctahedra, edges with eighteen equivalent La(1)La8Zr4 cuboctahedra, faces with eight equivalent Zr(1)La12 cuboctahedra, and faces with twelve equivalent La(1)La8Zr4 cuboctahedra.
La3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. La(1) is bonded to eight equivalent La(1) and four equivalent Zr(1) atoms to form distorted LaLa8Zr4 cuboctahedra that share corners with four equivalent Zr(1)La12 cuboctahedra, corners with fourteen equivalent La(1)La8Zr4 cuboctahedra, edges with six equivalent Zr(1)La12 cuboctahedra, edges with twelve equivalent La(1)La8Zr4 cuboctahedra, faces with four equivalent Zr(1)La12 cuboctahedra, and faces with sixteen equivalent La(1)La8Zr4 cuboctahedra. There are a spread of La(1)-La(1) bond distances ranging from 3.48-3.73 Å. There are two shorter (3.56 Å) and two longer (3.60 Å) La(1)-Zr(1) bond lengths. Zr(1) is bonded to twelve equivalent La(1) atoms to form ZrLa12 cuboctahedra that share corners with six equivalent Zr(1)La12 cuboctahedra, corners with twelve equivalent La(1)La8Zr4 cuboctahedra, edges with eighteen equivalent La(1)La8Zr4 cuboctahedra, faces with eight equivalent Zr(1)La12 cuboctahedra, and faces with twelve equivalent La(1)La8Zr4 cuboctahedra.