The material structure described by MgTi4(FeO4)3 crystallizes in the orthorhombic Immm space group. Mg(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form MgO12 cuboctahedra that share faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-36°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Fe(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   6.506
_cell_length_c   6.506
_cell_angle_alpha   109.494
_cell_angle_beta   109.330
_cell_angle_gamma   109.563
_symmetry_Int_Tables_number   1
_cell_volume   212.234
_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  1.000  0.000  1.000  1.0
  Ti  Ti1  1  1.000  1.000  0.500  1.0
  Ti  Ti2  1  1.000  0.500  1.000  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.000  1.000  1.0
  Fe  Fe5  1  0.500  0.500  1.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.509  0.809  0.700  1.0
  O  O9  1  0.109  0.809  0.300  1.0
  O  O10  1  0.891  0.191  0.700  1.0
  O  O11  1  0.183  0.290  0.473  1.0
  O  O12  1  0.299  0.483  0.184  1.0
  O  O13  1  0.701  0.517  0.816  1.0
  O  O14  1  0.817  0.290  0.107  1.0
  O  O15  1  0.701  0.886  0.185  1.0
  O  O16  1  0.491  0.191  0.300  1.0
  O  O17  1  0.183  0.710  0.893  1.0
  O  O18  1  0.817  0.710  0.527  1.0
  O  O19  1  0.299  0.114  0.815  1.0
[/CIF]
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The material structure described by MgTi4(FeO4)3 crystallizes in the orthorhombic Immm space group. Mg(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form MgO12 cuboctahedra that share faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-36°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Fe(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi4(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   6.506
_cell_length_c   6.506
_cell_angle_alpha   109.494
_cell_angle_beta   109.330
_cell_angle_gamma   109.563
_symmetry_Int_Tables_number   1
_cell_volume   212.234
_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  1.000  0.000  1.000  1.0
  Ti  Ti1  1  1.000  1.000  0.500  1.0
  Ti  Ti2  1  1.000  0.500  1.000  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.000  1.000  1.0
  Fe  Fe5  1  0.500  0.500  1.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.509  0.809  0.700  1.0
  O  O9  1  0.109  0.809  0.300  1.0
  O  O10  1  0.891  0.191  0.700  1.0
  O  O11  1  0.183  0.290  0.473  1.0
  O  O12  1  0.299  0.483  0.184  1.0
  O  O13  1  0.701  0.517  0.816  1.0
  O  O14  1  0.817  0.290  0.107  1.0
  O  O15  1  0.701  0.886  0.185  1.0
  O  O16  1  0.491  0.191  0.300  1.0
  O  O17  1  0.183  0.710  0.893  1.0
  O  O18  1  0.817  0.710  0.527  1.0
  O  O19  1  0.299  0.114  0.815  1.0
[/CIF]
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