Materials Data on YScO3 by Materials Project
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.