Materials Data on LaCe(SiPd)4 by Materials Project

Abstract

CeLa(PdSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.22 Å. La3+ is bonded to eight equivalent Si4- atoms to form LaSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent LaSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.23 Å. Pd+2.50+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent CeSi8 hexagonal bipyramids, corners with four equivalent LaSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with two equivalent CeSi8 hexagonal bipyramids, edges with two equivalent LaSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Pd–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Pd+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Pd+2.50+, and one Si4- atom. The Si–Si bond length is 2.39 Å.