Materials Data on LaNdMn2O6 by Materials Project

Abstract

NdLaMn2O6 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 2.38–2.76 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.14 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 Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Mn3+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Mn3+ atoms.