Materials Data on La3TaCo2O9 by Materials Project

Abstract

La3Co2TaO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.87 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.00 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Co–O bond distances ranging from 2.07–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 2.04–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Co–O bond distances ranging from 2.11–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ta5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to two La3+, one Ta5+, and one Co2+ atom to form distorted corner-sharing OLa2TaCo tetrahedra. In the fifth O2- site, O2- is bonded to two La3+ and two Co2+ atoms to form distorted corner-sharing OLa2Co2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ta5+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ta5+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Ta5+, and one Co2+ atom.