Ba2Ca2Ti3Tl2O10 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(9) and four equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(2) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to two equivalent O(10), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted corner-sharing TiO5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(7), two equivalent O(6), and two equivalent O(8) atoms to form distorted corner-sharing TiO5 trigonal bipyramids. In the third Ti site, Ti(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(10) and two equivalent O(5) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(9) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(9) and two equivalent O(4) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Ba(2) and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Ba(2), one Tl(1), and two equivalent Tl(2) atoms to form distorted corner-sharing OBaTl3 trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ti(3) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2) and two equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(2) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2) and two equivalent Ti(2) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Tl(2), and two equivalent Tl(1) atoms. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ti(3) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Ti2 octahedra. The corner-sharing octahedra are not tilted.
Ba2Ca2Ti3Tl2O10 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(9) and four equivalent O(7) atoms. The Ba(1)-O(9) bond length is 2.44 Å. There are a spread of Ba(1)-O(7) bond distances ranging from 2.89-2.94 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(2) atoms. The Ba(2)-O(4) bond length is 2.45 Å. There are a spread of Ba(2)-O(2) bond distances ranging from 2.88-2.96 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms. There is one shorter (2.39 Å) and one longer (2.40 Å) Ca(1)-O(1) bond length. There is one shorter (2.67 Å) and one longer (2.68 Å) Ca(1)-O(10) bond length. There is one shorter (2.39 Å) and one longer (2.40 Å) Ca(1)-O(3) bond length. There is one shorter (2.66 Å) and one longer (2.69 Å) Ca(1)-O(5) bond length. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to two equivalent O(10), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. Both Ca(2)-O(10) bond lengths are 2.67 Å. There is one shorter (2.67 Å) and one longer (2.69 Å) Ca(2)-O(5) bond length. There is one shorter (2.39 Å) and one longer (2.40 Å) Ca(2)-O(6) bond length. Both Ca(2)-O(8) bond lengths are 2.40 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted corner-sharing TiO5 trigonal bipyramids. The Ti(1)-O(2) bond length is 1.79 Å. Both Ti(1)-O(1) bond lengths are 2.01 Å. There is one shorter (2.00 Å) and one longer (2.02 Å) Ti(1)-O(3) bond length. In the second Ti site, Ti(2) is bonded to one O(7), two equivalent O(6), and two equivalent O(8) atoms to form distorted corner-sharing TiO5 trigonal bipyramids. The Ti(2)-O(7) bond length is 1.78 Å. There is one shorter (2.00 Å) and one longer (2.02 Å) Ti(2)-O(6) bond length. Both Ti(2)-O(8) bond lengths are 2.01 Å. In the third Ti site, Ti(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(10) and two equivalent O(5) atoms. Both Ti(3)-O(10) bond lengths are 1.97 Å. Both Ti(3)-O(5) bond lengths are 1.96 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(9) atoms. The Tl(1)-O(4) bond length is 2.34 Å. There is one shorter (2.50 Å) and one longer (2.71 Å) Tl(1)-O(9) bond length. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(9) and two equivalent O(4) atoms. The Tl(2)-O(9) bond length is 2.33 Å. There is one shorter (2.49 Å) and one longer (2.63 Å) Tl(2)-O(4) bond length. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Ba(2) and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Ba(2), one Tl(1), and two equivalent Tl(2) atoms to form distorted corner-sharing OBaTl3 trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ti(3) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2) and two equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(2) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2) and two equivalent Ti(2) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(1), one Tl(2), and two equivalent Tl(1) atoms. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ti(3) atoms to form a mixture of distorted face, corner, and edge-sharing OCa4Ti2 octahedra. The corner-sharing octahedra are not tilted.