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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2LaCu3O7 by Materials Project

LaBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.01 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaCu3O7 by Materials Project

LaBa2Cu3O7 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 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 CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.95 Å) Ba–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.57 Å) La–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five CuO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.96 Å) and four longer (2.02 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five CuO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.96 Å) and four longer (2.02 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗