Materials Data on ScTlO3 by Materials Project
ScTlO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are four shorter (2.11 Å) and two longer (2.19 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Sc–O bond distances ranging from 2.10–2.18 Å. Tl3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OSc2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Tl3+ atoms.