Materials Data on CaTaNO2 by Materials Project
CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.49 Å) and two longer (2.60 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Ca–N bond lengths are 2.85 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. 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 21–38°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.21 Å. N3- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra.