Materials Data on La6ZnCu by Materials Project

Abstract

La6CuZn is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to eight equivalent La and four equivalent Cu atoms to form distorted LaLa8Cu4 cuboctahedra that share corners with twelve LaLa8Cu4 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn2Cu2 cuboctahedra, faces with four equivalent CuLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.48 Å. All La–Cu bond lengths are 3.50 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Zn atoms to form distorted LaLa8Zn4 cuboctahedra that share corners with twelve LaLa8Cu4 cuboctahedra, edges with eight equivalent CuLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn2Cu2 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.51 Å. All La–Zn bond lengths are 3.50 Å. In the third La site, La is bonded to eight La, two equivalent Cu, and two equivalent Zn atoms to form distorted LaLa8Zn2Cu2 cuboctahedra that share corners with twelve equivalent LaLa8Zn2Cu2 cuboctahedra, edges with four equivalent CuLa12 cuboctahedra, edges with four equivalent ZnLa12 cuboctahedra, edges with sixteen LaLa8Cu4 cuboctahedra, faces with two equivalent CuLa12 cuboctahedra, faces with two equivalent ZnLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.50 Å. Both La–Cu bond lengths are 3.48 Å. Both La–Zn bond lengths are 3.51 Å. Cu is bonded to twelve La atoms to form CuLa12 cuboctahedra that share corners with four equivalent CuLa12 cuboctahedra, corners with eight equivalent ZnLa12 cuboctahedra, edges with twenty-four LaLa8Zn4 cuboctahedra, faces with two equivalent ZnLa12 cuboctahedra, faces with four equivalent CuLa12 cuboctahedra, and faces with twelve LaLa8Cu4 cuboctahedra. Zn is bonded to twelve La atoms to form ZnLa12 cuboctahedra that share corners with four equivalent ZnLa12 cuboctahedra, corners with eight equivalent CuLa12 cuboctahedra, edges with twenty-four LaLa8Cu4 cuboctahedra, faces with two equivalent CuLa12 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with twelve LaLa8Zn4 cuboctahedra.