The compound described by Ti12Fe5O32 crystallizes in the trigonal R3 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), one O(7), one O(9), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(2), one O(3), and two equivalent O(11) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Fe(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with three equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the second Fe site, Fe(2) is bonded to one O(9) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the third Fe site, Fe(3) is bonded to one O(12) and three equivalent O(4) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with three equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Ti(1), one Ti(2), one Ti(4), and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1), one Ti(4), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(1) and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Ti(2) and one Ti(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to two equivalent Ti(3) and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to three equivalent Ti(3) and one Fe(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ti(2), one Ti(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to two equivalent Ti(4) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(4) and one Fe(3) atom. is represented by the CIF card [CIF]
data_Ti12Fe5O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.442
_cell_length_b   8.442
_cell_length_c   8.442
_cell_angle_alpha   90.090
_cell_angle_beta   90.090
_cell_angle_gamma   90.090
_symmetry_Int_Tables_number   1
_cell_volume   601.699
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.850  0.884  0.381  1.0
  Ti  Ti1  1  0.122  0.863  0.635  1.0
  Ti  Ti2  1  0.381  0.850  0.884  1.0
  Ti  Ti3  1  0.863  0.635  0.122  1.0
  Ti  Ti4  1  0.615  0.632  0.355  1.0
  Ti  Ti5  1  0.355  0.615  0.632  1.0
  Ti  Ti6  1  0.145  0.390  0.130  1.0
  Ti  Ti7  1  0.884  0.381  0.850  1.0
  Ti  Ti8  1  0.632  0.355  0.615  1.0
  Ti  Ti9  1  0.130  0.145  0.390  1.0
  Ti  Ti10  1  0.390  0.130  0.145  1.0
  Ti  Ti11  1  0.635  0.122  0.863  1.0
  Fe  Fe12  1  0.245  0.756  0.260  1.0
  Fe  Fe13  1  0.741  0.741  0.741  1.0
  Fe  Fe14  1  0.756  0.260  0.245  1.0
  Fe  Fe15  1  0.260  0.245  0.756  1.0
  Fe  Fe16  1  0.005  0.005  0.005  1.0
  O  O17  1  0.612  0.886  0.859  1.0
  O  O18  1  0.112  0.888  0.394  1.0
  O  O19  1  0.352  0.888  0.110  1.0
  O  O20  1  0.886  0.859  0.612  1.0
  O  O21  1  0.135  0.893  0.860  1.0
  O  O22  1  0.641  0.858  0.381  1.0
  O  O23  1  0.352  0.855  0.650  1.0
  O  O24  1  0.893  0.860  0.135  1.0
  O  O25  1  0.381  0.641  0.858  1.0
  O  O26  1  0.855  0.650  0.352  1.0
  O  O27  1  0.142  0.644  0.619  1.0
  O  O28  1  0.644  0.619  0.142  1.0
  O  O29  1  0.388  0.643  0.391  1.0
  O  O30  1  0.859  0.612  0.886  1.0
  O  O31  1  0.611  0.611  0.611  1.0
  O  O32  1  0.115  0.613  0.142  1.0
  O  O33  1  0.391  0.388  0.643  1.0
  O  O34  1  0.888  0.394  0.112  1.0
  O  O35  1  0.643  0.391  0.388  1.0
  O  O36  1  0.110  0.352  0.888  1.0
  O  O37  1  0.858  0.381  0.641  1.0
  O  O38  1  0.354  0.350  0.119  1.0
  O  O39  1  0.650  0.352  0.855  1.0
  O  O40  1  0.119  0.354  0.350  1.0
  O  O41  1  0.619  0.142  0.644  1.0
  O  O42  1  0.134  0.134  0.134  1.0
  O  O43  1  0.860  0.135  0.893  1.0
  O  O44  1  0.350  0.119  0.354  1.0
  O  O45  1  0.613  0.142  0.115  1.0
  O  O46  1  0.142  0.115  0.613  1.0
  O  O47  1  0.394  0.112  0.888  1.0
  O  O48  1  0.888  0.110  0.352  1.0
[/CIF]
.
The compound described by Ti12Fe5O32 crystallizes in the trigonal R3 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), one O(7), one O(9), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(2), one O(3), and two equivalent O(11) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Fe(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with three equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the second Fe site, Fe(2) is bonded to one O(9) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the third Fe site, Fe(3) is bonded to one O(12) and three equivalent O(4) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with three equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Ti(1), one Ti(2), one Ti(4), and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1), one Ti(4), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(1) and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Ti(2) and one Ti(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to two equivalent Ti(3) and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to three equivalent Ti(3) and one Fe(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ti(2), one Ti(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to two equivalent Ti(4) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(4) and one Fe(3) atom. is represented by the CIF card [CIF]
data_Ti12Fe5O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.442
_cell_length_b   8.442
_cell_length_c   8.442
_cell_angle_alpha   90.090
_cell_angle_beta   90.090
_cell_angle_gamma   90.090
_symmetry_Int_Tables_number   1
_cell_volume   601.699
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  0.850  0.884  0.381  1.0
  Ti  Ti1  1  0.122  0.863  0.635  1.0
  Ti  Ti2  1  0.381  0.850  0.884  1.0
  Ti  Ti3  1  0.863  0.635  0.122  1.0
  Ti  Ti4  1  0.615  0.632  0.355  1.0
  Ti  Ti5  1  0.355  0.615  0.632  1.0
  Ti  Ti6  1  0.145  0.390  0.130  1.0
  Ti  Ti7  1  0.884  0.381  0.850  1.0
  Ti  Ti8  1  0.632  0.355  0.615  1.0
  Ti  Ti9  1  0.130  0.145  0.390  1.0
  Ti  Ti10  1  0.390  0.130  0.145  1.0
  Ti  Ti11  1  0.635  0.122  0.863  1.0
  Fe  Fe12  1  0.245  0.756  0.260  1.0
  Fe  Fe13  1  0.741  0.741  0.741  1.0
  Fe  Fe14  1  0.756  0.260  0.245  1.0
  Fe  Fe15  1  0.260  0.245  0.756  1.0
  Fe  Fe16  1  0.005  0.005  0.005  1.0
  O  O17  1  0.612  0.886  0.859  1.0
  O  O18  1  0.112  0.888  0.394  1.0
  O  O19  1  0.352  0.888  0.110  1.0
  O  O20  1  0.886  0.859  0.612  1.0
  O  O21  1  0.135  0.893  0.860  1.0
  O  O22  1  0.641  0.858  0.381  1.0
  O  O23  1  0.352  0.855  0.650  1.0
  O  O24  1  0.893  0.860  0.135  1.0
  O  O25  1  0.381  0.641  0.858  1.0
  O  O26  1  0.855  0.650  0.352  1.0
  O  O27  1  0.142  0.644  0.619  1.0
  O  O28  1  0.644  0.619  0.142  1.0
  O  O29  1  0.388  0.643  0.391  1.0
  O  O30  1  0.859  0.612  0.886  1.0
  O  O31  1  0.611  0.611  0.611  1.0
  O  O32  1  0.115  0.613  0.142  1.0
  O  O33  1  0.391  0.388  0.643  1.0
  O  O34  1  0.888  0.394  0.112  1.0
  O  O35  1  0.643  0.391  0.388  1.0
  O  O36  1  0.110  0.352  0.888  1.0
  O  O37  1  0.858  0.381  0.641  1.0
  O  O38  1  0.354  0.350  0.119  1.0
  O  O39  1  0.650  0.352  0.855  1.0
  O  O40  1  0.119  0.354  0.350  1.0
  O  O41  1  0.619  0.142  0.644  1.0
  O  O42  1  0.134  0.134  0.134  1.0
  O  O43  1  0.860  0.135  0.893  1.0
  O  O44  1  0.350  0.119  0.354  1.0
  O  O45  1  0.613  0.142  0.115  1.0
  O  O46  1  0.142  0.115  0.613  1.0
  O  O47  1  0.394  0.112  0.888  1.0
  O  O48  1  0.888  0.110  0.352  1.0
[/CIF]
.