NdFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Nd(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom.
NdFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Nd(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Nd(1)-O(1) bond lengths are 2.43 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. Both Fe(1)-O(1) bond lengths are 1.99 Å. Both Fe(1)-O(2) bond lengths are 2.06 Å. Both Fe(1)-O(3) bond lengths are 2.07 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. The B(1)-O(3) bond length is 1.39 Å. Both B(1)-O(1) bond lengths are 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All B(2)-O(2) bond lengths are 1.39 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom.