TiFe2PbBi2O9 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. In the second Ti site, Ti(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. In the third Fe site, Fe(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. In the fourth Fe site, Fe(4) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(6) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(5) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(5) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(2), one Pb(1), and one Bi(4) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(4), one Bi(1), and one Bi(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ti(2), one Fe(3), one Pb(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(4), one Pb(1), and one Bi(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Fe(2), one Pb(2), and one Bi(4) atom.
TiFe2PbBi2O9 is Ilmenite-derived structured and crystallizes in the trigonal P3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. All Ti(1)-O(1) bond lengths are 1.88 Å. All Ti(1)-O(4) bond lengths are 2.16 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. All Ti(2)-O(3) bond lengths are 1.88 Å. All Ti(2)-O(6) bond lengths are 2.19 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Fe(1)-O(2) bond lengths are 1.98 Å. All Fe(1)-O(5) bond lengths are 2.16 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-20°. All Fe(2)-O(1) bond lengths are 2.13 Å. All Fe(2)-O(6) bond lengths are 1.99 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. All Fe(3)-O(3) bond lengths are 2.12 Å. All Fe(3)-O(5) bond lengths are 2.01 Å. In the fourth Fe site, Fe(4) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. All Fe(4)-O(2) bond lengths are 2.17 Å. All Fe(4)-O(4) bond lengths are 1.97 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. All Pb(1)-O(1) bond lengths are 2.56 Å. All Pb(1)-O(4) bond lengths are 2.63 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(6) atoms. All Pb(2)-O(3) bond lengths are 2.59 Å. All Pb(2)-O(6) bond lengths are 2.63 Å. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(5) atoms. All Bi(1)-O(2) bond lengths are 2.30 Å. All Bi(1)-O(5) bond lengths are 2.56 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(5) atoms. All Bi(2)-O(3) bond lengths are 2.60 Å. All Bi(2)-O(5) bond lengths are 2.27 Å. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. All Bi(3)-O(2) bond lengths are 2.57 Å. All Bi(3)-O(4) bond lengths are 2.28 Å. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(6) atoms. All Bi(4)-O(1) bond lengths are 2.64 Å. All Bi(4)-O(6) bond lengths are 2.25 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(2), one Pb(1), and one Bi(4) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(4), one Bi(1), and one Bi(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ti(2), one Fe(3), one Pb(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(4), one Pb(1), and one Bi(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Fe(2), one Pb(2), and one Bi(4) atom.