Materials Data on CaNbNO2 by Materials Project
CaNbO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to three equivalent N3- and five O2- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.80 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.89 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. Both Nb–N bond lengths are 2.05 Å. There are two shorter (2.05 Å) and two longer (2.07 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. Both Nb–N bond lengths are 2.05 Å. There are two shorter (2.06 Å) and two longer (2.07 Å) Nb–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Nb5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Nb5+ atoms.