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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Zr2Cu7O12 by Materials Project

La3Zr2Cu7O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.59 Å) and four longer (2.63 Å) La–O bond lengths. 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 2.48–2.68 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent CuO4 tetrahedra. There are four shorter (2.13 Å) and two longer (2.19 Å) Zr–O bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Cu–O bond lengths are 2.06 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.48 Å) Cu–O bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two La3+, one Zr4+, and three Cu1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Zr4+, and two Cu1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Zr4+, and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ZrCuO6 by Materials Project

La2ZrCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.71 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 2.45–2.94 Å. In the third 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 2.45–2.77 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 2.36–2.89 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Zr–O bond distances ranging from 2.10–2.13 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are four shorter (2.01 Å) and two longer (2.43 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two equivalent Zr4+ atoms to form distorted corner-sharing OLa2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Zr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Zr4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗