Materials Data on LaNd3Cr4O12 by Materials Project

Abstract

Nd3LaCr4O12 is Orthorhombic Perovskite-derived structured and 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 2.36–2.77 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 2.36–2.75 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 2.36–2.73 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaNdCr2 tetrahedra. In the second O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaNdCr2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Cr3+ atoms to form distorted corner-sharing ONd2Cr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Cr3+ atoms to form distorted corner-sharing ONd2Cr2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Cr3+ atoms.