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All sourcesNASA NTRSDOE OSTI
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 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↗