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ScAs 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 As3- atoms. All Sc–As bond lengths are 2.94 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Sc3+ atoms.
ScAs 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 As3- atoms to form a mixture of edge and corner-sharing ScAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–As bond lengths are 2.74 Å. As3- is bonded to six equivalent Sc3+ atoms to form a mixture of edge and corner-sharing AsSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Sc3As2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sc–As bond distances ranging from 2.76–3.20 Å. In the second Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of face, edge, and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.69–2.81 Å. In the third Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of face, edge, and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.70–2.81 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Sc2+ atoms. In the second As3- site, As3- is bonded to seven Sc2+ atoms to form distorted edge-sharing AsSc7 pentagonal bipyramids.