Materials Data on LaNd3Mn4O12 by Materials Project

Abstract

Nd3LaMn4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.72 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.75 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 29–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 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 29–32°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 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 Nd3+ and two equivalent Mn3+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Mn3+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Mn3+ atoms.