Materials Data on La2ZrCuO6 by Materials Project

Abstract

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.