Materials Data on CeCuSi2Pd by Materials Project

Abstract

CePdCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with four equivalent PdSi4 tetrahedra, edges with four equivalent CuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.14 Å. Pd4+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Pd–Si bond lengths are 2.45 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Cu–Si bond lengths are 2.45 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent Ce3+, two equivalent Pd4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.36 Å.