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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaYbFe4O7 by Materials Project

BaYbFe4O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbFe4O7 by Materials Project

BaYbFe4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent YbO6 octahedra. All Ba–O bond lengths are 3.23 Å. Yb2+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Yb–O bond lengths are 2.30 Å. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.93 Å) and one longer (2.10 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbFe4O7 by Materials Project

BaYbFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.22 Å) Ba–O bond lengths. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.32 Å) Yb–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗