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DOE OSTI2020

Materials Data on Nd(CuSi)2 by Materials Project

NdCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.12 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 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCuSi by Materials Project

NdCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Si4- atoms to form a mixture of edge, corner, and face-sharing NdSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Nd–Si bond lengths are 3.14 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCuSi by Materials Project

NdCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing NdSi6 pentagonal pyramids. All Nd–Si bond lengths are 3.15 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗