Materials Data on Ca2TaCoO6 by Materials Project
Ca2TaCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m 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 eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra.