TiCrSO8 crystallizes in the triclinic P1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form TiO6 octahedra that share  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form CrO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. In the second Cr site, Cr(2) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form CrO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-35°. In the third Cr site, Cr(3) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form CrO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-38°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the second S site, S(2) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-39°. In the third S site, S(3) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one Cr(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cr(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one Cr(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(2) and one Cr(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Cr(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cr(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(2) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one S(1) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Cr(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cr(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(3) and one Cr(3) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one S(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(3) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(1) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one S(3) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(3) and one Cr(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(3) and one Cr(1) atom.
TiCrSO8 crystallizes in the triclinic P1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. The Ti(1)-O(11) bond length is 1.99 Å. The Ti(1)-O(12) bond length is 2.06 Å. The Ti(1)-O(15) bond length is 1.90 Å. The Ti(1)-O(20) bond length is 2.04 Å. The Ti(1)-O(3) bond length is 1.90 Å. The Ti(1)-O(8) bond length is 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. The Ti(2)-O(1) bond length is 1.98 Å. The Ti(2)-O(2) bond length is 1.95 Å. The Ti(2)-O(4) bond length is 1.93 Å. The Ti(2)-O(6) bond length is 1.92 Å. The Ti(2)-O(7) bond length is 1.96 Å. The Ti(2)-O(9) bond length is 1.94 Å. In the third Ti site, Ti(3) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form TiO6 octahedra that share  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. The Ti(3)-O(16) bond length is 1.88 Å. The Ti(3)-O(18) bond length is 1.97 Å. The Ti(3)-O(19) bond length is 1.96 Å. The Ti(3)-O(21) bond length is 2.03 Å. The Ti(3)-O(23) bond length is 1.98 Å. The Ti(3)-O(24) bond length is 2.00 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form CrO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. The Cr(1)-O(24) bond length is 1.68 Å. The Cr(1)-O(3) bond length is 1.72 Å. The Cr(1)-O(5) bond length is 1.58 Å. The Cr(1)-O(6) bond length is 1.69 Å. In the second Cr site, Cr(2) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form CrO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-35°. The Cr(2)-O(14) bond length is 1.58 Å. The Cr(2)-O(15) bond length is 1.72 Å. The Cr(2)-O(23) bond length is 1.68 Å. The Cr(2)-O(9) bond length is 1.69 Å. In the third Cr site, Cr(3) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form CrO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-38°. The Cr(3)-O(10) bond length is 1.58 Å. The Cr(3)-O(11) bond length is 1.68 Å. The Cr(3)-O(16) bond length is 1.72 Å. The Cr(3)-O(2) bond length is 1.68 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. The S(1)-O(13) bond length is 1.43 Å. The S(1)-O(21) bond length is 1.51 Å. The S(1)-O(7) bond length is 1.51 Å. The S(1)-O(8) bond length is 1.52 Å. In the second S site, S(2) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-39°. The S(2)-O(12) bond length is 1.51 Å. The S(2)-O(17) bond length is 1.42 Å. The S(2)-O(18) bond length is 1.51 Å. The S(2)-O(4) bond length is 1.52 Å. In the third S site, S(3) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, and  a cornercorner with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. The S(3)-O(1) bond length is 1.51 Å. The S(3)-O(19) bond length is 1.52 Å. The S(3)-O(20) bond length is 1.51 Å. The S(3)-O(22) bond length is 1.42 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one Cr(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cr(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one Cr(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(2) and one Cr(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Cr(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cr(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(2) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one S(1) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Cr(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cr(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(3) and one Cr(3) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one S(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(3) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ti(3) and one S(1) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one S(3) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(3) and one Cr(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(3) and one Cr(1) atom.