Materials Data on LaYIn6 by Materials Project

Abstract

LaYIn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded to twelve In atoms to form LaIn12 cuboctahedra that share corners with four equivalent LaIn12 cuboctahedra, corners with eight equivalent YIn12 cuboctahedra, edges with twenty-four InY4In8 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, faces with four equivalent LaIn12 cuboctahedra, and faces with twelve InLa4In8 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.38 Å) La–In bond lengths. Y is bonded to twelve In atoms to form YIn12 cuboctahedra that share corners with four equivalent YIn12 cuboctahedra, corners with eight equivalent LaIn12 cuboctahedra, edges with twenty-four InLa4In8 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with twelve InY4In8 cuboctahedra. There are eight shorter (3.30 Å) and four longer (3.36 Å) Y–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent La and eight equivalent In atoms to form distorted InLa4In8 cuboctahedra that share corners with twelve InLa4In8 cuboctahedra, edges with eight equivalent YIn12 cuboctahedra, edges with sixteen equivalent InLa2Y2In8 cuboctahedra, faces with four equivalent LaIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.38 Å. In the second In site, In is bonded to four equivalent Y and eight equivalent In atoms to form InY4In8 cuboctahedra that share corners with twelve InLa4In8 cuboctahedra, edges with eight equivalent LaIn12 cuboctahedra, edges with sixteen equivalent InLa2Y2In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.30 Å. In the third In site, In is bonded to two equivalent La, two equivalent Y, and eight In atoms to form distorted InLa2Y2In8 cuboctahedra that share corners with twelve equivalent InLa2Y2In8 cuboctahedra, edges with four equivalent LaIn12 cuboctahedra, edges with four equivalent YIn12 cuboctahedra, edges with sixteen InLa4In8 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, and faces with fourteen InLa4In8 cuboctahedra. All In–In bond lengths are 3.36 Å.