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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2TaFeO6 by Materials Project

Sr2FeTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.13 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. All Ta–O bond lengths are 2.00 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. All Fe–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2TaFeO6 by Materials Project

Sr2FeTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.84 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4TaFeO8 by Materials Project

Sr4FeTaO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.43–2.83 Å. In the second 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 2.48–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.05 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ta5+, and one Fe3+ atom to form distorted OSr4TaFe octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4TaFe octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4TaFe octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to five Sr2+ and one Ta5+ atom to form distorted OSr5Ta octahedra that share corners with seventeen OSr5Ta octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4TaFe octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗