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DOE OSTI2020

Materials Data on La2CuO4 by Materials Project

La2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuO2 by Materials Project

CuLaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing LaO6 octahedra. All La–O bond lengths are 2.45 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent La3+ and one Cu1+ atom to form a mixture of edge and corner-sharing OLa3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuO3 by Materials Project

LaCuO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.44 Å) and six longer (2.74 Å) La–O bond lengths. Cu3+ is bonded to six equivalent O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Cu–O bond lengths are 1.98 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cu2O5 by Materials Project

La2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.96 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form distorted edge-sharing OLa4Cu2 octahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cu2O5 by Materials Project

La2Cu2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.72 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.08 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.70 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the second O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and face-sharing OLa4Cu2 octahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Cu10O31 by Materials Project

La12Cu10O31 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. In the third La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.55 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.67 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.62 Å. There are six inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded in a T-shaped geometry to three O2- atoms. All Cu–O bond lengths are 1.79 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the sixth Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent La3+ and one Cu+2.60+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and three Cu+2.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and three Cu+2.60+ atoms. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.60+ atom to form distorted edge-sharing OLa3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu+2.60+ atoms to form distorted corner-sharing OLa2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to two La3+ and three Cu+2.60+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share a cornercorner with one OLa2Cu3 trigonal bipyramid and an edgeedge with one OLa3Cu trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Cu7O19 by Materials Project

La8Cu7O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.78 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.85 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.79 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.82 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.01 Å. In the eleventh La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.11 Å. In the twelfth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. In the thirteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.84 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.10 Å. In the fifteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.00 Å. In the sixteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. There are fourteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.70 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.74 Å. In the seventh Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.10 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the ninth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the tenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.03 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the thirteenth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.89–2.47 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.07 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, an edgeedge with one OLa4Cu2 octahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and four Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and four Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and four Cu2+ atoms. In the sixteenth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu2+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, and an edgeedge with one OLa2Cu3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. In the nineteenth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, an edgeedge with one OLa4Cu2 octahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent La3+ and three Cu2+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa2Cu3 trigonal bipyramids, and an edgeedge with one OLa2Cu3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu2+ atoms. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three Cu2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the thirty-first O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirty-second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the thirty-seventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the thirty-eighth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Cu6O17 by Materials Project

La6Cu6O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.20–2.65 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.19–2.65 Å. There are six inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the third O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with six OLa3Cu tetrahedra and corners with two equivalent OLa2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa2Cu3 trigonal bipyramids and edges with six OLa3Cu tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two La3+ and three Cu+2.67+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the tenth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two La3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CuO8 by Materials Project

La4CuO8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–2.72 Å. Cu is bonded in an octahedral geometry to six O atoms. There are four shorter (1.83 Å) and two longer (2.37 Å) Cu–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to five La and one Cu atom to form distorted OLa5Cu octahedra that share corners with five equivalent OLa5Cu octahedra, corners with twelve equivalent OLa4Cu square pyramids, edges with two equivalent OLa5Cu octahedra, edges with six equivalent OLa5 trigonal bipyramids, and faces with four equivalent OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 0–26°. In the second O site, O is bonded to four La and one Cu atom to form distorted OLa4Cu square pyramids that share corners with six equivalent OLa5Cu octahedra, a cornercorner with one OLa4Cu square pyramid, corners with six equivalent OLa5 trigonal bipyramids, edges with four equivalent OLa4Cu square pyramids, edges with two equivalent OLa5 trigonal bipyramids, faces with two equivalent OLa5Cu octahedra, and faces with two equivalent OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 47–49°. In the third O site, O is bonded to five La atoms to form distorted OLa5 trigonal bipyramids that share corners with twelve equivalent OLa4Cu square pyramids, corners with four equivalent OLa5 trigonal bipyramids, edges with six equivalent OLa5Cu octahedra, edges with four equivalent OLa4Cu square pyramids, and edges with two equivalent OLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(CuO2)2 by Materials Project

La(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.52 Å) and four longer (2.53 Å) La–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. O2- is bonded to two equivalent La3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLa2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuO3 by Materials Project

LaCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All La–O bond lengths are 2.74 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Cu3O16 by Materials Project

La8Cu3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.78 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.83 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.94 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–O bond distances ranging from 1.83–2.41 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Cu–O bond distances ranging from 1.84–2.40 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.83–2.41 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share edges with two equivalent OLa4Cu square pyramids and faces with two OLa4Cu2 octahedra. In the fourth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and edges with two equivalent OLa4Cu square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the eighth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share edges with two equivalent OLa4Cu square pyramids and faces with two OLa4Cu2 octahedra. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+2.67+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two OLa4Cu square pyramids, and faces with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+2.67+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, edges with two OLa4Cu square pyramids, and faces with two OLa4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded to four La3+ and one Cu+2.67+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and edges with two equivalent OLa4Cu square pyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuO4 by Materials Project

La2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with twelve equivalent OLa4Cu2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–68°. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with twelve equivalent OLa4 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, edges with two equivalent OLa4 tetrahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuO4 by Materials Project

La2CuO4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.92 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.91 Å) and two longer (2.45 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuO4 by Materials Project

La2CuO4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.91 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cu2O5 by Materials Project

La2Cu2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and two equivalent Cu2+ atoms to form distorted OLa3Cu2 trigonal bipyramids that share corners with four equivalent OLa4 tetrahedra, corners with eight equivalent OLa3Cu2 trigonal bipyramids, an edgeedge with one OLa4 tetrahedra, edges with five equivalent OLa3Cu2 trigonal bipyramids, and a faceface with one OLa3Cu2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Cu2 trigonal bipyramids, edges with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗