Materials Data on La3Ta by Materials Project

Abstract

La3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Ta atoms to form distorted LaLa8Ta4 cuboctahedra that share corners with twelve equivalent LaLa8Ta4 cuboctahedra, edges with eight equivalent TaLa12 cuboctahedra, edges with sixteen LaLa8Ta4 cuboctahedra, faces with four equivalent TaLa12 cuboctahedra, and faces with fourteen LaLa8Ta4 cuboctahedra. All La–La bond lengths are 3.47 Å. All La–Ta bond lengths are 3.47 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Ta atoms to form distorted LaLa8Ta4 cuboctahedra that share corners with four equivalent LaLa8Ta4 cuboctahedra, corners with eight equivalent TaLa12 cuboctahedra, edges with twenty-four LaLa8Ta4 cuboctahedra, faces with six equivalent TaLa12 cuboctahedra, and faces with twelve LaLa8Ta4 cuboctahedra. All La–Ta bond lengths are 3.47 Å. Ta is bonded to twelve La atoms to form TaLa12 cuboctahedra that share corners with four equivalent TaLa12 cuboctahedra, corners with eight equivalent LaLa8Ta4 cuboctahedra, edges with eight equivalent TaLa12 cuboctahedra, edges with sixteen equivalent LaLa8Ta4 cuboctahedra, faces with four equivalent TaLa12 cuboctahedra, and faces with fourteen LaLa8Ta4 cuboctahedra.