The material described by MgTi2(FeO2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to two equivalent Fe(2), one O(2), one O(3), and two equivalent O(1) atoms to form MgFe2O4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), and two equivalent O(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent Mg(1)Fe2O4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mg(1), one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the third Fe site, Fe(3) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(2), one Fe(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Fe(3), and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(3), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.528
_cell_length_b   6.524
_cell_length_c   6.314
_cell_angle_alpha   61.063
_cell_angle_beta   61.082
_cell_angle_gamma   58.918
_symmetry_Int_Tables_number   1
_cell_volume   191.511
_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
  Mg  Mg0  1  0.359  0.357  0.392  1.0
  Ti  Ti1  1  0.921  0.530  0.524  1.0
  Ti  Ti2  1  0.533  0.919  0.524  1.0
  Fe  Fe3  1  0.116  0.117  0.134  1.0
  Fe  Fe4  1  0.523  0.526  0.961  1.0
  Fe  Fe5  1  0.523  0.526  0.490  1.0
  Fe  Fe6  1  0.901  0.901  0.849  1.0
  O  O7  1  0.241  0.243  0.272  1.0
  O  O8  1  0.241  0.243  0.744  1.0
  O  O9  1  0.244  0.711  0.273  1.0
  O  O10  1  0.712  0.240  0.274  1.0
  O  O11  1  0.292  0.759  0.725  1.0
  O  O12  1  0.756  0.293  0.725  1.0
  O  O13  1  0.757  0.756  0.255  1.0
  O  O14  1  0.757  0.756  0.732  1.0
[/CIF]
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The material described by MgTi2(FeO2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to two equivalent Fe(2), one O(2), one O(3), and two equivalent O(1) atoms to form MgFe2O4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), and two equivalent O(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent Mg(1)Fe2O4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mg(1), one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the third Fe site, Fe(3) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mg(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(2), one Fe(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Fe(3), and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(3), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.528
_cell_length_b   6.524
_cell_length_c   6.314
_cell_angle_alpha   61.063
_cell_angle_beta   61.082
_cell_angle_gamma   58.918
_symmetry_Int_Tables_number   1
_cell_volume   191.511
_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
  Mg  Mg0  1  0.359  0.357  0.392  1.0
  Ti  Ti1  1  0.921  0.530  0.524  1.0
  Ti  Ti2  1  0.533  0.919  0.524  1.0
  Fe  Fe3  1  0.116  0.117  0.134  1.0
  Fe  Fe4  1  0.523  0.526  0.961  1.0
  Fe  Fe5  1  0.523  0.526  0.490  1.0
  Fe  Fe6  1  0.901  0.901  0.849  1.0
  O  O7  1  0.241  0.243  0.272  1.0
  O  O8  1  0.241  0.243  0.744  1.0
  O  O9  1  0.244  0.711  0.273  1.0
  O  O10  1  0.712  0.240  0.274  1.0
  O  O11  1  0.292  0.759  0.725  1.0
  O  O12  1  0.756  0.293  0.725  1.0
  O  O13  1  0.757  0.756  0.255  1.0
  O  O14  1  0.757  0.756  0.732  1.0
[/CIF]
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