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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Fe2TeO5 by Materials Project

Ba3Fe2TeO5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent Te2- and four O2- atoms. All Ba–Te bond lengths are 3.56 Å. All Ba–O bond lengths are 2.72 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Fe2TeO9 by Materials Project

Ba3Fe2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.93–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TeO6 octahedra, and faces with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.93–3.08 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.01 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Fe3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Fe3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Fe3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Fe3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗