Bi5Ti3FeO15 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(3), one O(4), and one O(7) atom. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(2), one O(3), one O(4), and one O(8) atom. In the third Ti site, Ti(3) is bonded to one O(10), one O(11), one O(13), one O(5), one O(6), and one O(9) atom to form TiO6 octahedra that share corners with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. Fe(1) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with five equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. There are five inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(14), and two equivalent O(15) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(14), and two equivalent O(15) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(3), one O(4), and one O(6) atom. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(2), one O(3), one O(4), and one O(5) atom. In the fifth Bi site, Bi(5) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(10), two equivalent O(11), and two equivalent O(9) atoms. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Bi(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Bi(4) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Ti(1), one Ti(2), one Bi(3), and one Bi(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Bi(3), and one Bi(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(3), one Fe(1), one Bi(4), and one Bi(5) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ti(3), one Fe(1), one Bi(3), and one Bi(5) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ti(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ti(2), one Bi(1), and one Bi(2) atom. In the ninth O site, O(9) is bonded to one Ti(3), one Fe(1), and two equivalent Bi(5) atoms to form a mixture of distorted corner and edge-sharing OTiFeBi2 trigonal pyramids. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ti(3), one Fe(1), and two equivalent Bi(5) atoms. In the eleventh O site, O(11) is bonded to one Ti(3), one Fe(1), and two equivalent Bi(5) atoms to form a mixture of distorted corner and edge-sharing OTiFeBi2 tetrahedra. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Bi(3), and one Bi(4) atom. In the thirteenth O site, O(13) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(3), one Bi(3), and one Bi(4) atom. In the fourteenth O site, O(14) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O site, O(15) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.
Bi5Ti3FeO15 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(3), one O(4), and one O(7) atom. The Ti(1)-O(1) bond length is 1.91 Å. The Ti(1)-O(12) bond length is 2.38 Å. The Ti(1)-O(2) bond length is 2.07 Å. The Ti(1)-O(3) bond length is 2.12 Å. The Ti(1)-O(4) bond length is 1.95 Å. The Ti(1)-O(7) bond length is 1.78 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(2), one O(3), one O(4), and one O(8) atom. The Ti(2)-O(1) bond length is 2.04 Å. The Ti(2)-O(13) bond length is 2.44 Å. The Ti(2)-O(2) bond length is 1.91 Å. The Ti(2)-O(3) bond length is 1.97 Å. The Ti(2)-O(4) bond length is 2.10 Å. The Ti(2)-O(8) bond length is 1.77 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(11), one O(13), one O(5), one O(6), and one O(9) atom to form TiO6 octahedra that share corners with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. The Ti(3)-O(10) bond length is 1.90 Å. The Ti(3)-O(11) bond length is 2.05 Å. The Ti(3)-O(13) bond length is 1.97 Å. The Ti(3)-O(5) bond length is 1.88 Å. The Ti(3)-O(6) bond length is 2.06 Å. The Ti(3)-O(9) bond length is 2.10 Å. Fe(1) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with five equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. The Fe(1)-O(10) bond length is 2.13 Å. The Fe(1)-O(11) bond length is 2.09 Å. The Fe(1)-O(12) bond length is 2.03 Å. The Fe(1)-O(5) bond length is 2.10 Å. The Fe(1)-O(6) bond length is 1.97 Å. The Fe(1)-O(9) bond length is 1.97 Å. There are five inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(14), and two equivalent O(15) atoms. The Bi(1)-O(7) bond length is 2.54 Å. The Bi(1)-O(8) bond length is 2.62 Å. There is one shorter (2.31 Å) and one longer (2.32 Å) Bi(1)-O(14) bond length. There is one shorter (2.22 Å) and one longer (2.49 Å) Bi(1)-O(15) bond length. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(14), and two equivalent O(15) atoms. The Bi(2)-O(7) bond length is 2.60 Å. The Bi(2)-O(8) bond length is 2.54 Å. There is one shorter (2.22 Å) and one longer (2.50 Å) Bi(2)-O(14) bond length. There is one shorter (2.31 Å) and one longer (2.33 Å) Bi(2)-O(15) bond length. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(3), one O(4), and one O(6) atom. The Bi(3)-O(1) bond length is 2.38 Å. The Bi(3)-O(12) bond length is 2.39 Å. The Bi(3)-O(13) bond length is 2.31 Å. The Bi(3)-O(3) bond length is 2.55 Å. The Bi(3)-O(4) bond length is 2.38 Å. The Bi(3)-O(6) bond length is 2.40 Å. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(2), one O(3), one O(4), and one O(5) atom. The Bi(4)-O(12) bond length is 2.28 Å. The Bi(4)-O(13) bond length is 2.43 Å. The Bi(4)-O(2) bond length is 2.35 Å. The Bi(4)-O(3) bond length is 2.33 Å. The Bi(4)-O(4) bond length is 2.56 Å. The Bi(4)-O(5) bond length is 2.42 Å. In the fifth Bi site, Bi(5) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(10), two equivalent O(11), and two equivalent O(9) atoms. The Bi(5)-O(5) bond length is 2.71 Å. The Bi(5)-O(6) bond length is 2.53 Å. There is one shorter (2.45 Å) and one longer (2.56 Å) Bi(5)-O(10) bond length. There is one shorter (2.36 Å) and one longer (2.38 Å) Bi(5)-O(11) bond length. There is one shorter (2.43 Å) and one longer (2.50 Å) Bi(5)-O(9) bond length. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Bi(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Bi(4) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Ti(1), one Ti(2), one Bi(3), and one Bi(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Bi(3), and one Bi(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(3), one Fe(1), one Bi(4), and one Bi(5) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ti(3), one Fe(1), one Bi(3), and one Bi(5) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ti(1), one Bi(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ti(2), one Bi(1), and one Bi(2) atom. In the ninth O site, O(9) is bonded to one Ti(3), one Fe(1), and two equivalent Bi(5) atoms to form a mixture of distorted corner and edge-sharing OTiFeBi2 trigonal pyramids. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ti(3), one Fe(1), and two equivalent Bi(5) atoms. In the eleventh O site, O(11) is bonded to one Ti(3), one Fe(1), and two equivalent Bi(5) atoms to form a mixture of distorted corner and edge-sharing OTiFeBi2 tetrahedra. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Ti(1), one Fe(1), one Bi(3), and one Bi(4) atom. In the thirteenth O site, O(13) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(3), one Bi(3), and one Bi(4) atom. In the fourteenth O site, O(14) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O site, O(15) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.