ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. Sc(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Ti(1) atoms.
ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. Sc(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.08 Å) and one longer (2.17 Å) Sc(1)-O(1) bond length. There are a spread of Sc(1)-O(2) bond distances ranging from 2.12-2.80 Å. There is one shorter (2.15 Å) and two longer (2.58 Å) Sc(1)-O(3) bond lengths. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. There is one shorter (2.06 Å) and one longer (2.07 Å) Ti(1)-O(1) bond length. There is one shorter (2.02 Å) and one longer (2.04 Å) Ti(1)-O(2) bond length. There is one shorter (2.01 Å) and one longer (2.03 Å) Ti(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Ti(1) atoms.