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DOE OSTI2020

Materials Data on CeCuSi by Materials Project

CeCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ce–Si bond lengths are 3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Ce3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(CuSi)2 by Materials Project

CeCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.12 Å. Cu2+ 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 CuSi4 tetrahedra. All Cu–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCuSi by Materials Project

CeCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing CeSi6 pentagonal pyramids. All Ce–Si bond lengths are 3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Ce3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗