Materials Data on NdTi3Fe(CuO4)3 by Materials Project

Abstract

NdTi3Fe(CuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with six equivalent TiO6 octahedra. All Nd–O bond lengths are 2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Fe–O bond lengths are 2.04 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ti4+, and one Cu2+ atom.