Materials Data on TlCrO3 by Materials Project

Abstract

TlCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. Tl1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr5+ and two equivalent Tl1+ atoms to form distorted corner-sharing OTl2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr5+ and three equivalent Tl1+ atoms.