Materials Data on La3ZnCuRh2PbO12 by Materials Project

Abstract

La3Rh2CuZnPbO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.41–2.77 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 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 2.39–2.75 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Rh–O bond distances ranging from 2.02–2.06 Å. In the second Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Cu–O bond distances ranging from 2.07–2.16 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. Pb4+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.84 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+, one Rh4+, one Zn2+, and one Pb4+ atom to form distorted corner-sharing OLaZnRhPb tetrahedra. In the second O2- site, O2- is bonded to one La3+, one Rh4+, one Cu1+, and one Pb4+ atom to form distorted corner-sharing OLaCuRhPb tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Rh4+, and one Zn2+ atom to form distorted corner-sharing OLa2ZnRh tetrahedra. In the fourth O2- site, O2- is bonded to two La3+, one Rh4+, and one Cu1+ atom to form distorted corner-sharing OLa2CuRh tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Rh4+, one Cu1+, and one Pb4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Rh4+, one Zn2+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Rh4+, one Zn2+, and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Rh4+, one Cu1+, and one Pb4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Rh4+, one Zn2+, and one Pb4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Rh4+, one Cu1+, and one Pb4+ atom.