Materials Data on TlCoO3 by Materials Project

Abstract

CoTlO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Co–O bond distances ranging from 1.97–2.12 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Co–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.88 Å. In the second Tl3+ site, Tl3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Co3+ and two Tl3+ atoms to form distorted corner-sharing OTl2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Co3+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded to two Co3+ and two Tl3+ atoms to form distorted corner-sharing OTl2Co2 tetrahedra.