The compound described by MgTi3O6 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing TiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_MgTi3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.942
_cell_length_c   5.883
_cell_angle_alpha   90.604
_cell_angle_beta   89.396
_cell_angle_gamma   121.162
_symmetry_Int_Tables_number   1
_cell_volume   177.746
_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  0.023  0.023  0.000  1.0
  Ti  Ti1  1  0.523  0.523  0.000  1.0
  Ti  Ti2  1  0.991  0.486  0.679  1.0
  Ti  Ti3  1  0.486  0.991  0.321  1.0
  O  O4  1  0.376  0.182  0.149  1.0
  O  O5  1  0.199  0.709  0.453  1.0
  O  O6  1  0.877  0.658  0.879  1.0
  O  O7  1  0.182  0.376  0.851  1.0
  O  O8  1  0.709  0.199  0.547  1.0
  O  O9  1  0.658  0.877  0.121  1.0
[/CIF]
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The compound described by MgTi3O6 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing TiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_MgTi3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.942
_cell_length_c   5.883
_cell_angle_alpha   90.604
_cell_angle_beta   89.396
_cell_angle_gamma   121.162
_symmetry_Int_Tables_number   1
_cell_volume   177.746
_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  0.023  0.023  0.000  1.0
  Ti  Ti1  1  0.523  0.523  0.000  1.0
  Ti  Ti2  1  0.991  0.486  0.679  1.0
  Ti  Ti3  1  0.486  0.991  0.321  1.0
  O  O4  1  0.376  0.182  0.149  1.0
  O  O5  1  0.199  0.709  0.453  1.0
  O  O6  1  0.877  0.658  0.879  1.0
  O  O7  1  0.182  0.376  0.851  1.0
  O  O8  1  0.709  0.199  0.547  1.0
  O  O9  1  0.658  0.877  0.121  1.0
[/CIF]
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