ScTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. Tl(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OSc2Tl2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sc(1) and two equivalent Tl(1) atoms.
ScTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. Both Sc(1)-O(1) bond lengths are 2.18 Å. There are two shorter (2.10 Å) and two longer (2.11 Å) Sc(1)-O(2) bond lengths. Tl(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There is one shorter (2.29 Å) and one longer (2.32 Å) Tl(1)-O(1) bond length. There are two shorter (2.25 Å) and two longer (2.64 Å) Tl(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OSc2Tl2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sc(1) and two equivalent Tl(1) atoms.