Materials Data on TlNiO3 by Materials Project

Abstract

TlNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Ni–O bond distances ranging from 2.02–2.06 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Ni–O bond distances ranging from 1.94–1.98 Å. Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three equivalent Tl3+ atoms. In the third O2- site, O2- is bonded to two Ni3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OTl2Ni2 tetrahedra.