Materials Data on CaTaNO2 by Materials Project

Abstract

CaTaO2N 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 2.42–2.76 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.87 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. Both Ta–N bond lengths are 2.04 Å. There are two shorter (2.04 Å) and two longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. Both Ta–N bond lengths are 2.04 Å. There are two shorter (2.04 Å) and two longer (2.05 Å) Ta–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ta5+ atoms.