Materials Data on La3NdMn4O12 by Materials Project

Abstract

NdLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.39–2.74 Å. 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 2.41–2.75 Å. In the second 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 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 2.41–2.78 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLaNdMn2 tetrahedra. In the second O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLaNdMn2 tetrahedra. In the third O2- site, O2- is bonded to two La3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms.