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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScCoSi by Materials Project

ScCoSi crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Co ribbons oriented in the (0, 0, 1) direction and two ScSi sheets oriented in the (0, 1, 0) direction. In each Co ribbon, Co2+ is bonded in a distorted water-like geometry to two equivalent Co2+ atoms. Both Co–Co bond lengths are 2.31 Å. In each ScSi sheet, Sc2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc–Si bond lengths. Si4- is bonded to four equivalent Sc2+ and four equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiSc4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCoSi by Materials Project

ScCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ScSi5 trigonal bipyramids, edges with six equivalent CoSi4 tetrahedra, and edges with six equivalent ScSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.75–2.83 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ScSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with six equivalent ScSi5 trigonal bipyramids. There are three shorter (2.33 Å) and one longer (2.44 Å) Co–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗