Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Fe(1), one S(3), one S(5), one S(7), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(7), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Ba(1), one S(5), one S(7), and two equivalent S(2) atoms to form FeBaS4 tetrahedra that share  a cornercorner with one S(5)Ba3Fe2 trigonal bipyramid, corners with two equivalent S(2)Ba4Fe trigonal bipyramids, and  an edgeedge with one Fe(3)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form corner-sharing FeS4 tetrahedra. In the third Fe site, Fe(3) is bonded to one S(5), one S(7), and two equivalent S(6) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra and  an edgeedge with one Fe(1)BaS4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Fe(2) atom. In the second S site, S(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Fe(1) atom to form distorted SBa4Fe trigonal bipyramids that share  a cornercorner with one Fe(1)BaS4 tetrahedra, corners with two equivalent S(5)Ba3Fe2 trigonal bipyramids, corners with two equivalent S(2)Ba4Fe trigonal bipyramids,  an edgeedge with one S(5)Ba3Fe2 trigonal bipyramid, and  an edgeedge with one S(2)Ba4Fe trigonal bipyramid. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), and two equivalent Fe(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Fe(2) atom. In the fifth S site, S(5) is bonded to one Ba(1), two equivalent Ba(2), one Fe(1), and one Fe(3) atom to form distorted SBa3Fe2 trigonal bipyramids that share  a cornercorner with one Fe(1)BaS4 tetrahedra, corners with four equivalent S(2)Ba4Fe trigonal bipyramids, and edges with two equivalent S(2)Ba4Fe trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(3), one Fe(2), and one Fe(3) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Fe(1), and one Fe(3) atom.
Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Fe(1), one S(3), one S(5), one S(7), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. The Ba(1)-Fe(1) bond length is 3.40 Å. The Ba(1)-S(3) bond length is 3.24 Å. The Ba(1)-S(5) bond length is 3.20 Å. The Ba(1)-S(7) bond length is 3.56 Å. Both Ba(1)-S(1) bond lengths are 3.83 Å. Both Ba(1)-S(2) bond lengths are 3.23 Å. Both Ba(1)-S(4) bond lengths are 3.28 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. The Ba(2)-S(5) bond length is 3.25 Å. The Ba(2)-S(6) bond length is 3.51 Å. There is one shorter (3.12 Å) and one longer (3.20 Å) Ba(2)-S(1) bond length. There is one shorter (3.16 Å) and one longer (3.36 Å) Ba(2)-S(2) bond length. There is one shorter (3.22 Å) and one longer (3.41 Å) Ba(2)-S(4) bond length. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(7), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. The Ba(3)-S(2) bond length is 3.15 Å. The Ba(3)-S(3) bond length is 3.55 Å. The Ba(3)-S(7) bond length is 3.13 Å. There is one shorter (3.26 Å) and one longer (3.29 Å) Ba(3)-S(1) bond length. There is one shorter (3.36 Å) and one longer (3.41 Å) Ba(3)-S(4) bond length. There is one shorter (3.21 Å) and one longer (3.62 Å) Ba(3)-S(6) bond length. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Ba(1), one S(5), one S(7), and two equivalent S(2) atoms to form FeBaS4 tetrahedra that share  a cornercorner with one S(5)Ba3Fe2 trigonal bipyramid, corners with two equivalent S(2)Ba4Fe trigonal bipyramids, and  an edgeedge with one Fe(3)S4 tetrahedra. The Fe(1)-S(5) bond length is 2.25 Å. The Fe(1)-S(7) bond length is 2.24 Å. Both Fe(1)-S(2) bond lengths are 2.23 Å. In the second Fe site, Fe(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form corner-sharing FeS4 tetrahedra. The Fe(2)-S(1) bond length is 2.22 Å. The Fe(2)-S(3) bond length is 2.24 Å. The Fe(2)-S(4) bond length is 2.23 Å. The Fe(2)-S(6) bond length is 2.25 Å. In the third Fe site, Fe(3) is bonded to one S(5), one S(7), and two equivalent S(6) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra and  an edgeedge with one Fe(1)BaS4 tetrahedra. The Fe(3)-S(5) bond length is 2.24 Å. The Fe(3)-S(7) bond length is 2.18 Å. Both Fe(3)-S(6) bond lengths are 2.22 Å. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Fe(2) atom. In the second S site, S(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Fe(1) atom to form distorted SBa4Fe trigonal bipyramids that share  a cornercorner with one Fe(1)BaS4 tetrahedra, corners with two equivalent S(5)Ba3Fe2 trigonal bipyramids, corners with two equivalent S(2)Ba4Fe trigonal bipyramids,  an edgeedge with one S(5)Ba3Fe2 trigonal bipyramid, and  an edgeedge with one S(2)Ba4Fe trigonal bipyramid. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), and two equivalent Fe(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Fe(2) atom. In the fifth S site, S(5) is bonded to one Ba(1), two equivalent Ba(2), one Fe(1), and one Fe(3) atom to form distorted SBa3Fe2 trigonal bipyramids that share  a cornercorner with one Fe(1)BaS4 tetrahedra, corners with four equivalent S(2)Ba4Fe trigonal bipyramids, and edges with two equivalent S(2)Ba4Fe trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(3), one Fe(2), and one Fe(3) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Fe(1), and one Fe(3) atom.