NdFeSb3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 11-coordinate geometry to two equivalent Fe(1), one Sb(1), two equivalent Sb(2), two equivalent Sb(4), and four equivalent Sb(3) atoms. In the second Nd site, Nd(2) is bonded in a 11-coordinate geometry to two equivalent Fe(1), one Sb(5), two equivalent Sb(2), two equivalent Sb(4), and four equivalent Sb(3) atoms. Fe(1) is bonded in a 6-coordinate geometry to one Nd(1), one Nd(2), one Sb(2), one Sb(4), two equivalent Sb(1), and two equivalent Sb(5) atoms. There are five inequivalent Sb sites. In the first Sb site, Sb(4) is bonded in a 6-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Fe(1) atoms. In the second Sb site, Sb(5) is bonded in a 6-coordinate geometry to one Nd(2), four equivalent Fe(1), and one Sb(2) atom. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Nd(1) and four equivalent Fe(1) atoms. In the fourth Sb site, Sb(2) is bonded in a 7-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(1), and one Sb(5) atom. In the fifth Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and four equivalent Sb(3) atoms.
NdFeSb3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 11-coordinate geometry to two equivalent Fe(1), one Sb(1), two equivalent Sb(2), two equivalent Sb(4), and four equivalent Sb(3) atoms. Both Nd(1)-Fe(1) bond lengths are 3.51 Å. The Nd(1)-Sb(1) bond length is 3.44 Å. Both Nd(1)-Sb(2) bond lengths are 3.21 Å. Both Nd(1)-Sb(4) bond lengths are 3.23 Å. There are two shorter (3.33 Å) and two longer (3.36 Å) Nd(1)-Sb(3) bond lengths. In the second Nd site, Nd(2) is bonded in a 11-coordinate geometry to two equivalent Fe(1), one Sb(5), two equivalent Sb(2), two equivalent Sb(4), and four equivalent Sb(3) atoms. Both Nd(2)-Fe(1) bond lengths are 3.27 Å. The Nd(2)-Sb(5) bond length is 3.23 Å. There is one shorter (3.24 Å) and one longer (3.31 Å) Nd(2)-Sb(2) bond length. Both Nd(2)-Sb(4) bond lengths are 3.23 Å. There are two shorter (3.29 Å) and two longer (3.31 Å) Nd(2)-Sb(3) bond lengths. Fe(1) is bonded in a 6-coordinate geometry to one Nd(1), one Nd(2), one Sb(2), one Sb(4), two equivalent Sb(1), and two equivalent Sb(5) atoms. The Fe(1)-Sb(2) bond length is 2.60 Å. The Fe(1)-Sb(4) bond length is 2.61 Å. There is one shorter (2.61 Å) and one longer (2.68 Å) Fe(1)-Sb(1) bond length. There is one shorter (2.59 Å) and one longer (2.60 Å) Fe(1)-Sb(5) bond length. There are five inequivalent Sb sites. In the first Sb site, Sb(4) is bonded in a 6-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Fe(1) atoms. In the second Sb site, Sb(5) is bonded in a 6-coordinate geometry to one Nd(2), four equivalent Fe(1), and one Sb(2) atom. The Sb(5)-Sb(2) bond length is 3.08 Å. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Nd(1) and four equivalent Fe(1) atoms. In the fourth Sb site, Sb(2) is bonded in a 7-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Fe(1), and one Sb(5) atom. In the fifth Sb site, Sb(3) is bonded in a 8-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and four equivalent Sb(3) atoms. There is one shorter (3.00 Å) and three longer (3.07 Å) Sb(3)-Sb(3) bond lengths.