Materials Data on Nd3Fe5O12 by Materials Project

Abstract

Nd3Fe5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.55 Å) Nd–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–O bond lengths are 1.91 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Fe3+ atoms.