DOI: 10.17188/1712057
title: Materials Data on La4Cu3MoO12 by Materials Project

description: La4Cu3MoO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.43–2.87 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 2.44–2.95 Å. In the third 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 2.38–2.65 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 2.40–2.93 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mo–O bond length. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Cu–O bond distances ranging from 2.01–2.25 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Cu–O bond distances ranging from 1.95–2.43 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are four shorter (1.96 Å) and two longer (2.39 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Cu–O bond distances ranging from 2.02–2.34 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Cu–O bond distances ranging from 2.04–2.26 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Cu–O bond distances ranging from 1.96–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mo6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mo6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Mo6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mo6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded to two La3+, one Mo6+, and one Cu2+ atom to form distorted corner-sharing OLa2CuMo tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mo6+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cu2+ atoms.