Materials Data on LaCeIn6 by Materials Project

Abstract

CeLaIn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with four equivalent CeIn12 cuboctahedra, corners with eight equivalent LaIn12 cuboctahedra, edges with sixteen equivalent InLa2Ce2In8 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All Ce–In bond lengths are 3.35 Å. La is bonded to twelve In atoms to form LaIn12 cuboctahedra that share corners with four equivalent LaIn12 cuboctahedra, corners with eight equivalent CeIn12 cuboctahedra, edges with twenty-four InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with four equivalent LaIn12 cuboctahedra, and faces with eight equivalent InLa2Ce2In8 cuboctahedra. There are four shorter (3.35 Å) and eight longer (3.38 Å) La–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, edges with eight equivalent LaIn12 cuboctahedra, edges with sixteen equivalent InLa2Ce2In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All In–In bond lengths are 3.35 Å. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent La and eight equivalent In atoms. All In–In bond lengths are 3.38 Å. In the third In site, In is bonded to two equivalent Ce, two equivalent La, and eight In atoms to form distorted InLa2Ce2In8 cuboctahedra that share corners with twelve equivalent InLa2Ce2In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with four equivalent LaIn12 cuboctahedra, edges with twelve InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All In–In bond lengths are 3.35 Å.