Materials Data on NdFeO3 by Materials Project

NdFeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nd–O bond distances ranging from 2.28–2.47 Å. Fe3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.91 Å) and two longer (2.25 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nd3+ atoms.