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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2TiCuO6 by Materials Project

La2CuTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Cu–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Cu2+ atom to form distorted corner-sharing OLa2TiCu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti2CuO8 by Materials Project

La2Ti2CuO8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.70 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.81–1.95 Å. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with four equivalent CuO4 trigonal pyramids. All Cu–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ti3CuO10 by Materials Project

La2Ti3CuO10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.95 Å) Ti–O bond length. Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗