Materials Data on Sr3TaCoO7 by Materials Project

Sr3TaCoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.99–2.24 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co3+ atom to form distorted OSr5Co octahedra that share corners with twelve OSr5Co octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. In the second O2- site, O2- is bonded to five Sr2+ and one Ta5+ atom to form distorted OSr5Ta octahedra that share corners with eight OSr5Ta octahedra and edges with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 1–48°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with eight OSr5Co octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with six OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Co3+ atom.