Materials Data on TlNiO3 by Materials Project

Abstract

TlNiO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. Tl3+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.53–2.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ni3+ and four equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ni3+ and four equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ni3+ and four equivalent Tl3+ atoms.