Materials Data on CeYIn6 by Materials Project

CeYIn6 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 YIn12 cuboctahedra, edges with twenty-four InY4In8 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.32 Å) Ce–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 CeIn12 cuboctahedra, edges with twenty-four InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with twelve InY4In8 cuboctahedra. All Y–In bond lengths are 3.31 Å. 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 twelve InCe4In8 cuboctahedra, edges with eight equivalent YIn12 cuboctahedra, edges with sixteen equivalent InCe2Y2In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.32 Å. In the second In site, In is bonded to four equivalent Y and eight equivalent In atoms to form distorted InY4In8 cuboctahedra that share corners with twelve InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with sixteen equivalent InCe2Y2In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.31 Å. In the third In site, In is bonded to two equivalent Ce, two equivalent Y, and eight In atoms to form distorted InCe2Y2In8 cuboctahedra that share corners with twelve equivalent InCe2Y2In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with four equivalent YIn12 cuboctahedra, edges with sixteen InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with two equivalent YIn12 cuboctahedra, and faces with fourteen InCe4In8 cuboctahedra. All In–In bond lengths are 3.31 Å.