The material described by MgTi4O9 crystallizes in the tetragonal P4/n space group. Mg(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to four equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_MgTi4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.450
_cell_length_b   8.450
_cell_length_c   4.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   355.490
_cell_formula_units_Z   2
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  0.000  0.500  0.103  1.0
  Mg  Mg1  1  0.500  0.000  0.897  1.0
  Ti  Ti2  1  0.089  0.781  0.626  1.0
  Ti  Ti3  1  0.219  0.089  0.374  1.0
  Ti  Ti4  1  0.719  0.589  0.626  1.0
  Ti  Ti5  1  0.589  0.281  0.374  1.0
  Ti  Ti6  1  0.911  0.219  0.626  1.0
  Ti  Ti7  1  0.281  0.411  0.626  1.0
  Ti  Ti8  1  0.411  0.719  0.374  1.0
  Ti  Ti9  1  0.781  0.911  0.374  1.0
  O  O10  1  0.000  0.000  0.500  1.0
  O  O11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.726  0.936  0.050  1.0
  O  O13  1  0.436  0.774  0.050  1.0
  O  O14  1  0.564  0.226  0.050  1.0
  O  O15  1  0.274  0.064  0.050  1.0
  O  O16  1  0.774  0.564  0.950  1.0
  O  O17  1  0.064  0.726  0.950  1.0
  O  O18  1  0.936  0.274  0.950  1.0
  O  O19  1  0.226  0.436  0.950  1.0
  O  O20  1  0.106  0.294  0.461  1.0
  O  O21  1  0.794  0.394  0.461  1.0
  O  O22  1  0.206  0.606  0.461  1.0
  O  O23  1  0.894  0.706  0.461  1.0
  O  O24  1  0.606  0.794  0.539  1.0
  O  O25  1  0.706  0.106  0.539  1.0
  O  O26  1  0.294  0.894  0.539  1.0
  O  O27  1  0.394  0.206  0.539  1.0
[/CIF]
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The material described by MgTi4O9 crystallizes in the tetragonal P4/n space group. Mg(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to four equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_MgTi4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.450
_cell_length_b   8.450
_cell_length_c   4.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   355.490
_cell_formula_units_Z   2
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  0.000  0.500  0.103  1.0
  Mg  Mg1  1  0.500  0.000  0.897  1.0
  Ti  Ti2  1  0.089  0.781  0.626  1.0
  Ti  Ti3  1  0.219  0.089  0.374  1.0
  Ti  Ti4  1  0.719  0.589  0.626  1.0
  Ti  Ti5  1  0.589  0.281  0.374  1.0
  Ti  Ti6  1  0.911  0.219  0.626  1.0
  Ti  Ti7  1  0.281  0.411  0.626  1.0
  Ti  Ti8  1  0.411  0.719  0.374  1.0
  Ti  Ti9  1  0.781  0.911  0.374  1.0
  O  O10  1  0.000  0.000  0.500  1.0
  O  O11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.726  0.936  0.050  1.0
  O  O13  1  0.436  0.774  0.050  1.0
  O  O14  1  0.564  0.226  0.050  1.0
  O  O15  1  0.274  0.064  0.050  1.0
  O  O16  1  0.774  0.564  0.950  1.0
  O  O17  1  0.064  0.726  0.950  1.0
  O  O18  1  0.936  0.274  0.950  1.0
  O  O19  1  0.226  0.436  0.950  1.0
  O  O20  1  0.106  0.294  0.461  1.0
  O  O21  1  0.794  0.394  0.461  1.0
  O  O22  1  0.206  0.606  0.461  1.0
  O  O23  1  0.894  0.706  0.461  1.0
  O  O24  1  0.606  0.794  0.539  1.0
  O  O25  1  0.706  0.106  0.539  1.0
  O  O26  1  0.294  0.894  0.539  1.0
  O  O27  1  0.394  0.206  0.539  1.0
[/CIF]
.