Materials Data on CaLaMnNbO6 by Materials Project

Abstract

CaLaNbMnO6 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 2.35–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.17–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra.