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DOE OSTI2020

Materials Data on ScAsO4 by Materials Project

ScAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.18 Å) and four longer (2.32 Å) Sc–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ScAsO3 by Materials Project

ScAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent O2- atoms to form ScO12 cuboctahedra that share corners with twelve equivalent ScO12 cuboctahedra, faces with six equivalent ScO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All Sc–O bond lengths are 2.79 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent ScO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sc3+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗