The material described by Ti6FeO16 crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(14), one O(16), one O(2), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(13), one O(15), one O(2), and one O(5) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(16), one O(3), one O(4), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(10), one O(15), one O(6), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(13), one O(3), one O(6), and one O(8) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-59°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(12), one O(14), one O(4), one O(5), and one O(7) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. Fe(1) is bonded to one O(10), one O(16), one O(2), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ti(3) and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one Ti(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(6), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ti(6) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(4) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(5), and one Ti(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(6) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ti6FeO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.688
_cell_length_b   7.558
_cell_length_c   7.683
_cell_angle_alpha   82.446
_cell_angle_beta   89.815
_cell_angle_gamma   89.950
_symmetry_Int_Tables_number   1
_cell_volume   269.842
_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  0.502  0.587  0.312  1.0
  Ti  Ti1  1  0.006  0.938  0.161  1.0
  Ti  Ti2  1  0.491  0.404  0.695  1.0
  Ti  Ti3  1  0.512  0.725  0.923  1.0
  Ti  Ti4  1  0.491  0.271  0.080  1.0
  Ti  Ti5  1  0.982  0.233  0.436  1.0
  Fe  Fe6  1  0.992  0.785  0.568  1.0
  O  O7  1  0.725  0.744  0.150  1.0
  O  O8  1  0.216  0.757  0.357  1.0
  O  O9  1  0.296  0.268  0.864  1.0
  O  O10  1  0.771  0.250  0.634  1.0
  O  O11  1  0.824  0.976  0.409  1.0
  O  O12  1  0.330  0.524  0.099  1.0
  O  O13  1  0.193  0.999  0.573  1.0
  O  O14  1  0.686  0.487  0.900  1.0
  O  O15  1  0.762  0.833  0.757  1.0
  O  O16  1  0.271  0.649  0.721  1.0
  O  O17  1  0.228  0.147  0.233  1.0
  O  O18  1  0.734  0.357  0.277  1.0
  O  O19  1  0.756  0.102  0.049  1.0
  O  O20  1  0.274  0.398  0.477  1.0
  O  O21  1  0.241  0.884  0.987  1.0
  O  O22  1  0.733  0.606  0.522  1.0
[/CIF]
.
The material described by Ti6FeO16 crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), one O(14), one O(16), one O(2), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(13), one O(15), one O(2), and one O(5) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(16), one O(3), one O(4), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(10), one O(15), one O(6), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(13), one O(3), one O(6), and one O(8) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 35-59°. In the sixth Ti site, Ti(6) is bonded to one O(11), one O(12), one O(14), one O(4), one O(5), and one O(7) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. Fe(1) is bonded to one O(10), one O(16), one O(2), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ti(3) and one Ti(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one Ti(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(6), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ti(6) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(4) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(5), and one Ti(6) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(6) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ti6FeO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.688
_cell_length_b   7.558
_cell_length_c   7.683
_cell_angle_alpha   82.446
_cell_angle_beta   89.815
_cell_angle_gamma   89.950
_symmetry_Int_Tables_number   1
_cell_volume   269.842
_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  0.502  0.587  0.312  1.0
  Ti  Ti1  1  0.006  0.938  0.161  1.0
  Ti  Ti2  1  0.491  0.404  0.695  1.0
  Ti  Ti3  1  0.512  0.725  0.923  1.0
  Ti  Ti4  1  0.491  0.271  0.080  1.0
  Ti  Ti5  1  0.982  0.233  0.436  1.0
  Fe  Fe6  1  0.992  0.785  0.568  1.0
  O  O7  1  0.725  0.744  0.150  1.0
  O  O8  1  0.216  0.757  0.357  1.0
  O  O9  1  0.296  0.268  0.864  1.0
  O  O10  1  0.771  0.250  0.634  1.0
  O  O11  1  0.824  0.976  0.409  1.0
  O  O12  1  0.330  0.524  0.099  1.0
  O  O13  1  0.193  0.999  0.573  1.0
  O  O14  1  0.686  0.487  0.900  1.0
  O  O15  1  0.762  0.833  0.757  1.0
  O  O16  1  0.271  0.649  0.721  1.0
  O  O17  1  0.228  0.147  0.233  1.0
  O  O18  1  0.734  0.357  0.277  1.0
  O  O19  1  0.756  0.102  0.049  1.0
  O  O20  1  0.274  0.398  0.477  1.0
  O  O21  1  0.241  0.884  0.987  1.0
  O  O22  1  0.733  0.606  0.522  1.0
[/CIF]
.