Materials Data on La4Nb(CoO4)3 by Materials Project

Abstract

La4Nb(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.37–2.98 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 2.41–2.92 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 1.99–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+, one Nb5+, and one Co+2.33+ atom to form distorted corner-sharing OLa2NbCo tetrahedra. In the second O2- site, O2- is bonded to two La3+ and two Co+2.33+ atoms to form distorted corner-sharing OLa2Co2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Nb5+, and one Co+2.33+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Nb5+, and one Co+2.33+ atom.