Ba2SbFeS5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Fe(1) is bonded in a tetrahedral geometry to one S(3), one S(4), and two equivalent S(1) atoms. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded to four equivalent Ba(1) and one Fe(1) atom to form distorted SBa4Fe square pyramids that share corners with four equivalent S(2)Ba4Sb square pyramids, edges with two equivalent S(4)Ba4Fe square pyramids, and edges with two equivalent S(2)Ba4Sb square pyramids. In the second S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Sb(1) atom. In the third S site, S(2) is bonded to four equivalent Ba(1) and one Sb(1) atom to form distorted SBa4Sb square pyramids that share corners with four equivalent S(4)Ba4Fe square pyramids, corners with four equivalent S(2)Ba4Sb square pyramids, and edges with two equivalent S(4)Ba4Fe square pyramids. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom.
Ba2SbFeS5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There is one shorter (3.35 Å) and one longer (3.36 Å) Ba(1)-S(1) bond length. There is one shorter (3.32 Å) and one longer (3.36 Å) Ba(1)-S(2) bond length. There is one shorter (3.28 Å) and one longer (3.35 Å) Ba(1)-S(3) bond length. There is one shorter (3.30 Å) and one longer (3.31 Å) Ba(1)-S(4) bond length. Fe(1) is bonded in a tetrahedral geometry to one S(3), one S(4), and two equivalent S(1) atoms. The Fe(1)-S(3) bond length is 2.23 Å. The Fe(1)-S(4) bond length is 2.21 Å. Both Fe(1)-S(1) bond lengths are 2.28 Å. Sb(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. The Sb(1)-S(2) bond length is 2.46 Å. Both Sb(1)-S(1) bond lengths are 2.54 Å. There are four inequivalent S sites. In the first S site, S(4) is bonded to four equivalent Ba(1) and one Fe(1) atom to form distorted SBa4Fe square pyramids that share corners with four equivalent S(2)Ba4Sb square pyramids, edges with two equivalent S(4)Ba4Fe square pyramids, and edges with two equivalent S(2)Ba4Sb square pyramids. In the second S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Sb(1) atom. In the third S site, S(2) is bonded to four equivalent Ba(1) and one Sb(1) atom to form distorted SBa4Sb square pyramids that share corners with four equivalent S(4)Ba4Fe square pyramids, corners with four equivalent S(2)Ba4Sb square pyramids, and edges with two equivalent S(4)Ba4Fe square pyramids. In the fourth S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom.