Ba6Sr11I34 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one I(15), one I(17), one I(2), one I(4), one I(6), and one I(8) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one I(13), one I(14), one I(17), one I(3), one I(5), one I(8), and one I(9) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one I(1), one I(11), one I(13), one I(15), one I(16), and one I(4) atom. There are six inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent I(10), two equivalent I(13), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Sr site, Sr(2) is bonded to one I(1), one I(10), one I(13), one I(15), one I(4), and one I(5) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 48-66°. In the third Sr site, Sr(3) is bonded to one I(1), one I(12), one I(16), one I(5), one I(6), and one I(8) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 16-66°. In the fourth Sr site, Sr(4) is bonded to one I(11), one I(2), one I(3), one I(4), one I(7), and one I(9) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 22-58°. In the fifth Sr site, Sr(5) is bonded to one I(12), one I(14), one I(17), one I(2), one I(6), and one I(7) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 16-58°. In the sixth Sr site, Sr(6) is bonded to one I(10), one I(11), one I(12), one I(14), one I(16), and one I(9) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are seventeen inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(3), one Sr(2), and one Sr(3) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to one Ba(1), one Sr(4), and one Sr(5) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ba(2), one Sr(1), and one Sr(4) atom. In the fourth I site, I(4) is bonded in a distorted tetrahedral geometry to one Ba(1), one Ba(3), one Sr(2), and one Sr(4) atom. In the fifth I site, I(5) is bonded in a trigonal non-coplanar geometry to one Ba(2), one Sr(2), and one Sr(3) atom. In the sixth I site, I(6) is bonded in a distorted trigonal planar geometry to one Ba(1), one Sr(3), and one Sr(5) atom. In the seventh I site, I(7) is bonded in a bent 150 degrees geometry to one Sr(4) and one Sr(5) atom. In the eighth I site, I(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(3) atom. In the ninth I site, I(9) is bonded in a 3-coordinate geometry to one Ba(2), one Sr(4), and one Sr(6) atom. In the tenth I site, I(10) is bonded in a distorted trigonal planar geometry to one Sr(1), one Sr(2), and one Sr(6) atom. In the eleventh I site, I(11) is bonded in a distorted trigonal non-coplanar geometry to one Ba(3), one Sr(4), and one Sr(6) atom. In the twelfth I site, I(12) is bonded in a T-shaped geometry to one Sr(3), one Sr(5), and one Sr(6) atom. In the thirteenth I site, I(13) is bonded in a rectangular see-saw-like geometry to one Ba(2), one Ba(3), one Sr(1), and one Sr(2) atom. In the fourteenth I site, I(14) is bonded in a distorted trigonal planar geometry to one Ba(2), one Sr(5), and one Sr(6) atom. In the fifteenth I site, I(15) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one Sr(2) atom. In the sixteenth I site, I(16) is bonded in a distorted T-shaped geometry to one Ba(3), one Sr(3), and one Sr(6) atom. In the seventeenth I site, I(17) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(5) atom.
Ba6Sr11I34 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one I(15), one I(17), one I(2), one I(4), one I(6), and one I(8) atom. The Ba(1)-I(15) bond length is 3.51 Å. The Ba(1)-I(17) bond length is 3.58 Å. The Ba(1)-I(2) bond length is 3.65 Å. The Ba(1)-I(4) bond length is 3.83 Å. The Ba(1)-I(6) bond length is 3.68 Å. The Ba(1)-I(8) bond length is 3.69 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one I(13), one I(14), one I(17), one I(3), one I(5), one I(8), and one I(9) atom. The Ba(2)-I(13) bond length is 3.76 Å. The Ba(2)-I(14) bond length is 3.60 Å. The Ba(2)-I(17) bond length is 3.42 Å. The Ba(2)-I(3) bond length is 4.03 Å. The Ba(2)-I(5) bond length is 3.60 Å. The Ba(2)-I(8) bond length is 3.73 Å. The Ba(2)-I(9) bond length is 4.09 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one I(1), one I(11), one I(13), one I(15), one I(16), and one I(4) atom. The Ba(3)-I(1) bond length is 3.56 Å. The Ba(3)-I(11) bond length is 3.61 Å. The Ba(3)-I(13) bond length is 3.92 Å. The Ba(3)-I(15) bond length is 3.52 Å. The Ba(3)-I(16) bond length is 3.48 Å. The Ba(3)-I(4) bond length is 3.41 Å. There are six inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent I(10), two equivalent I(13), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. Both Sr(1)-I(10) bond lengths are 3.26 Å. Both Sr(1)-I(13) bond lengths are 3.40 Å. Both Sr(1)-I(3) bond lengths are 3.21 Å. In the second Sr site, Sr(2) is bonded to one I(1), one I(10), one I(13), one I(15), one I(4), and one I(5) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 48-66°. The Sr(2)-I(1) bond length is 3.26 Å. The Sr(2)-I(10) bond length is 3.21 Å. The Sr(2)-I(13) bond length is 3.36 Å. The Sr(2)-I(15) bond length is 3.22 Å. The Sr(2)-I(4) bond length is 3.38 Å. The Sr(2)-I(5) bond length is 3.26 Å. In the third Sr site, Sr(3) is bonded to one I(1), one I(12), one I(16), one I(5), one I(6), and one I(8) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 16-66°. The Sr(3)-I(1) bond length is 3.36 Å. The Sr(3)-I(12) bond length is 3.20 Å. The Sr(3)-I(16) bond length is 3.28 Å. The Sr(3)-I(5) bond length is 3.22 Å. The Sr(3)-I(6) bond length is 3.31 Å. The Sr(3)-I(8) bond length is 3.31 Å. In the fourth Sr site, Sr(4) is bonded to one I(11), one I(2), one I(3), one I(4), one I(7), and one I(9) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 22-58°. The Sr(4)-I(11) bond length is 3.37 Å. The Sr(4)-I(2) bond length is 3.33 Å. The Sr(4)-I(3) bond length is 3.25 Å. The Sr(4)-I(4) bond length is 3.37 Å. The Sr(4)-I(7) bond length is 3.24 Å. The Sr(4)-I(9) bond length is 3.25 Å. In the fifth Sr site, Sr(5) is bonded to one I(12), one I(14), one I(17), one I(2), one I(6), and one I(7) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 16-58°. The Sr(5)-I(12) bond length is 3.24 Å. The Sr(5)-I(14) bond length is 3.36 Å. The Sr(5)-I(17) bond length is 3.34 Å. The Sr(5)-I(2) bond length is 3.33 Å. The Sr(5)-I(6) bond length is 3.34 Å. The Sr(5)-I(7) bond length is 3.15 Å. In the sixth Sr site, Sr(6) is bonded to one I(10), one I(11), one I(12), one I(14), one I(16), and one I(9) atom to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. The Sr(6)-I(10) bond length is 3.29 Å. The Sr(6)-I(11) bond length is 3.28 Å. The Sr(6)-I(12) bond length is 3.25 Å. The Sr(6)-I(14) bond length is 3.35 Å. The Sr(6)-I(16) bond length is 3.35 Å. The Sr(6)-I(9) bond length is 3.24 Å. There are seventeen inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(3), one Sr(2), and one Sr(3) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to one Ba(1), one Sr(4), and one Sr(5) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ba(2), one Sr(1), and one Sr(4) atom. In the fourth I site, I(4) is bonded in a distorted tetrahedral geometry to one Ba(1), one Ba(3), one Sr(2), and one Sr(4) atom. In the fifth I site, I(5) is bonded in a trigonal non-coplanar geometry to one Ba(2), one Sr(2), and one Sr(3) atom. In the sixth I site, I(6) is bonded in a distorted trigonal planar geometry to one Ba(1), one Sr(3), and one Sr(5) atom. In the seventh I site, I(7) is bonded in a bent 150 degrees geometry to one Sr(4) and one Sr(5) atom. In the eighth I site, I(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(3) atom. In the ninth I site, I(9) is bonded in a 3-coordinate geometry to one Ba(2), one Sr(4), and one Sr(6) atom. In the tenth I site, I(10) is bonded in a distorted trigonal planar geometry to one Sr(1), one Sr(2), and one Sr(6) atom. In the eleventh I site, I(11) is bonded in a distorted trigonal non-coplanar geometry to one Ba(3), one Sr(4), and one Sr(6) atom. In the twelfth I site, I(12) is bonded in a T-shaped geometry to one Sr(3), one Sr(5), and one Sr(6) atom. In the thirteenth I site, I(13) is bonded in a rectangular see-saw-like geometry to one Ba(2), one Ba(3), one Sr(1), and one Sr(2) atom. In the fourteenth I site, I(14) is bonded in a distorted trigonal planar geometry to one Ba(2), one Sr(5), and one Sr(6) atom. In the fifteenth I site, I(15) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(3), and one Sr(2) atom. In the sixteenth I site, I(16) is bonded in a distorted T-shaped geometry to one Ba(3), one Sr(3), and one Sr(6) atom. In the seventeenth I site, I(17) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(5) atom.