Materials Data on LaNd(CoO3)2 by Materials Project

NdLa(CoO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.66 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.05 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, one La3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent La3+ and two equivalent Co3+ atoms.