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DOE OSTI2020

Materials Data on Lu(CuSi)2 by Materials Project

LuCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 3.00 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.31 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuCuSi by Materials Project

LuCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing LuSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Lu–Si bond lengths are 2.98 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 Lu3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗