Materials Data on CaLaNbCoO6 by Materials Project

CaLaNbCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Co2+ atom to form distorted corner-sharing OCaLaNbCo tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Co2+ atom to form distorted corner-sharing OCaLaNbCo tetrahedra.