SmFeSb3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(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 Sm site, Sm(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 Sm(1), one Sm(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 Sm(1), two equivalent Sm(2), and two equivalent Fe(1) atoms. In the second Sb site, Sb(5) is bonded in a 6-coordinate geometry to one Sm(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 Sm(1) and four equivalent Fe(1) atoms. In the fourth Sb site, Sb(2) is bonded in a 7-coordinate geometry to two equivalent Sm(1), two equivalent Sm(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 Sm(1), two equivalent Sm(2), and four equivalent Sb(3) atoms.
SmFeSb3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(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 Sm(1)-Fe(1) bond lengths are 3.50 Å. The Sm(1)-Sb(1) bond length is 3.43 Å. Both Sm(1)-Sb(2) bond lengths are 3.21 Å. Both Sm(1)-Sb(4) bond lengths are 3.23 Å. There are two shorter (3.35 Å) and two longer (3.36 Å) Sm(1)-Sb(3) bond lengths. In the second Sm site, Sm(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 Sm(2)-Fe(1) bond lengths are 3.26 Å. The Sm(2)-Sb(5) bond length is 3.20 Å. There is one shorter (3.21 Å) and one longer (3.33 Å) Sm(2)-Sb(2) bond length. Both Sm(2)-Sb(4) bond lengths are 3.22 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Sm(2)-Sb(3) bond lengths. Fe(1) is bonded in a 6-coordinate geometry to one Sm(1), one Sm(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 (2.69 Å) Fe(1)-Sb(1) bond length. Both Fe(1)-Sb(5) bond lengths are 2.59 Å. There are five inequivalent Sb sites. In the first Sb site, Sb(4) is bonded in a 6-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), and two equivalent Fe(1) atoms. In the second Sb site, Sb(5) is bonded in a 6-coordinate geometry to one Sm(2), four equivalent Fe(1), and one Sb(2) atom. The Sb(5)-Sb(2) bond length is 3.10 Å. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Sm(1) and four equivalent Fe(1) atoms. In the fourth Sb site, Sb(2) is bonded in a 7-coordinate geometry to two equivalent Sm(1), two equivalent Sm(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 Sm(1), two equivalent Sm(2), and four equivalent Sb(3) atoms. There are a spread of Sb(3)-Sb(3) bond distances ranging from 3.02-3.08 Å.