Materials Data on MnTlO3 by Materials Project

Abstract

MnTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mn–O bond distances ranging from 2.02–2.10 Å. Tl3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.27–2.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mn3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OMn2Tl2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn3+ and three equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn3+ and three equivalent Tl3+ atoms.