Materials Data on Ca2NbInO6 by Materials Project

Abstract

Ca2InNbO6 crystallizes in the monoclinic P2_1/c 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 2.33–2.89 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Nb5+, and one In3+ atom to form distorted corner-sharing OCa2NbIn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one In3+ atom.