Materials Data on CaNbO3 by Materials Project
CaNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.38–2.77 Å. Nb4+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are four shorter (2.06 Å) and two longer (2.07 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Nb4+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra.