Materials Data on Sr3TaFeO7 by Materials Project
Sr3FeTaO7 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 eight O2- atoms. There are four shorter (2.58 Å) and four longer (2.87 Å) Sr–O bond lengths. 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 2.35–2.82 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 2.64–2.84 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one FeO6 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 1.91–2.07 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.99–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ta5+ atom to form distorted OSr5Ta octahedra that share corners with eight OSr4Fe2 octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 3–47°. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom.