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ScN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Sc–N bond lengths are 2.42 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Sc3+ atoms.
ScN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.26 Å. N3- is bonded to six equivalent Sc3+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
ScN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent N3- atoms to form corner-sharing ScN4 tetrahedra. All Sc–N bond lengths are 2.12 Å. N3- is bonded to four equivalent Sc3+ atoms to form corner-sharing NSc4 tetrahedra.