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DOE OSTI2020

Materials Data on BaLaFe2Cu2O11 by Materials Project

BaLaFe2Cu2O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with two equivalent CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.62–2.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.55 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is four shorter (1.85 Å) and one longer (1.92 Å) Fe–O bond length. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one FeO5 square pyramid, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. There are four shorter (1.89 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent FeO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ba, one La, one Fe, and one Cu atom. In the second O site, O is bonded to two equivalent Ba, two equivalent La, one Fe, and one Cu atom to form a mixture of distorted corner and edge-sharing OBa2La2FeCu octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the third O site, O is bonded in a distorted linear geometry to one Ba, one La, one Fe, and one Cu atom. In the fourth O site, O is bonded to two equivalent Ba, two equivalent La, one Fe, and one Cu atom to form a mixture of distorted corner and edge-sharing OBa2La2FeCu octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the fifth O site, O is bonded in a linear geometry to one Fe and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La2Fe2Cu2O11 by Materials Project

Ba2La2Fe2Cu2O11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with four FeO6 octahedra, and faces with two equivalent CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with four CuO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.80 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five CuO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.85 Å) and four longer (1.92 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one CuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five CuO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five FeO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.01 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five FeO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.94 Å) and one longer (2.00 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Fe3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Cu3+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeCu octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗