The compound described by MgTiFeO4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Fe(1) atom to form corner-sharing OMg2Ti2Fe trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   5.574
_cell_length_c   5.574
_cell_angle_alpha   139.062
_cell_angle_beta   135.171
_cell_angle_gamma   62.314
_symmetry_Int_Tables_number   1
_cell_volume   79.041
_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  0.329  0.829  0.500  1.0
  Ti  Ti1  1  0.740  0.240  0.500  1.0
  Fe  Fe2  1  0.017  0.017  0.000  1.0
  O  O3  1  0.539  0.039  0.500  1.0
  O  O4  1  0.242  0.242  0.000  1.0
  O  O5  1  0.942  0.442  0.500  1.0
  O  O6  1  0.764  0.764  0.000  1.0
[/CIF]
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The compound described by MgTiFeO4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Fe(1) atom to form corner-sharing OMg2Ti2Fe trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_MgTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   5.574
_cell_length_c   5.574
_cell_angle_alpha   139.062
_cell_angle_beta   135.171
_cell_angle_gamma   62.314
_symmetry_Int_Tables_number   1
_cell_volume   79.041
_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  0.329  0.829  0.500  1.0
  Ti  Ti1  1  0.740  0.240  0.500  1.0
  Fe  Fe2  1  0.017  0.017  0.000  1.0
  O  O3  1  0.539  0.039  0.500  1.0
  O  O4  1  0.242  0.242  0.000  1.0
  O  O5  1  0.942  0.442  0.500  1.0
  O  O6  1  0.764  0.764  0.000  1.0
[/CIF]
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