Nd(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. Nd(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted face and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Nd(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONdFe3 tetrahedra.
Nd(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. Nd(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Nd(1)-O(1) bond lengths are 2.57 Å. All Nd(1)-O(2) bond lengths are 2.29 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe(1)-O(1) bond lengths are 2.08 Å. All Fe(1)-O(2) bond lengths are 2.09 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of distorted face and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-59°. All Fe(2)-O(1) bond lengths are 2.00 Å. All Fe(2)-O(2) bond lengths are 2.12 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. All Fe(3)-O(1) bond lengths are 2.10 Å. All Fe(3)-O(2) bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Nd(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing ONdFe3 tetrahedra.