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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScCuSi by Materials Project

ScCuSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc3+ is bonded to five Si4- atoms to form ScSi5 square pyramids that share corners with ten equivalent ScSi5 square pyramids, corners with six equivalent CuSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent CuSi4 tetrahedra. There are four shorter (2.74 Å) and one longer (2.76 Å) Sc–Si bond lengths. Cu1+ is bonded to four Si4- atoms to form CuSi4 tetrahedra that share corners with six equivalent ScSi5 square pyramids, corners with ten equivalent CuSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent CuSi4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Cu–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc3+ and six equivalent Cu1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Sc3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCuSi by Materials Project

ScCuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to five equivalent Si4- atoms to form distorted ScSi5 square pyramids that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent CuSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.78–2.83 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent CuSi4 tetrahedra. There are a spread of Cu–Si bond distances ranging from 2.40–2.55 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(CuSi)2 by Materials Project

Sc(CuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sc–Si bond lengths are 2.93 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 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(CuSi)4 by Materials Project

Sc3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent CuCuSi4 tetrahedra, edges with two equivalent ScSi6 octahedra, and edges with eight equivalent CuCuSi4 tetrahedra. There are four shorter (2.82 Å) and two longer (2.84 Å) Sc–Si bond lengths. In the second Sc3+ site, Sc3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.84 Å) and two longer (2.86 Å) Sc–Si bond lengths. Cu+1.75+ is bonded to one Cu+1.75+ and four Si4- atoms to form distorted CuCuSi4 tetrahedra that share a cornercorner with one ScSi6 octahedra, corners with ten equivalent CuCuSi4 tetrahedra, edges with two equivalent ScSi6 octahedra, and edges with three equivalent CuCuSi4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The Cu–Cu bond length is 2.49 Å. There are a spread of Cu–Si bond distances ranging from 2.36–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc3+ and six equivalent Cu+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗