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YScO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to six equivalent O atoms to form distorted edge-sharing YO6 octahedra. All Y–O bond lengths are 2.32 Å. Sc is bonded in a linear geometry to two equivalent O atoms. Both Sc–O bond lengths are 2.02 Å. O is bonded to three equivalent Y and one Sc atom to form a mixture of edge and corner-sharing OY3Sc tetrahedra.
YScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.91 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Sc3+ atoms.
YScO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.32 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.07 Å) and two longer (2.08 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Sc3+ atom to form a mixture of corner and edge-sharing OY3Sc tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms.