The material described by Mg2Ti2O5 crystallizes in the orthorhombic Ima2 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form TiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Ti(1), and one Ti(2) atom to form corner-sharing OMg2Ti2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Ti(2) atoms to form corner-sharing OMg2Ti2 tetrahedra. is represented by the CIF card [CIF]
data_Mg2Ti2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.769
_cell_length_b   7.769
_cell_length_c   7.769
_cell_angle_alpha   139.015
_cell_angle_beta   138.026
_cell_angle_gamma   60.110
_symmetry_Int_Tables_number   1
_cell_volume   203.542
_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  0.433  0.855  0.528  1.0
  Mg  Mg1  1  0.673  0.145  0.578  1.0
  Mg  Mg2  1  0.933  0.405  0.578  1.0
  Mg  Mg3  1  0.173  0.595  0.528  1.0
  Ti  Ti4  1  0.981  0.000  0.981  1.0
  Ti  Ti5  1  0.481  0.500  0.981  1.0
  Ti  Ti6  1  0.824  0.787  0.111  1.0
  Ti  Ti7  1  0.324  0.213  0.036  1.0
  O  O8  1  0.749  0.794  0.466  1.0
  O  O9  1  0.672  0.206  0.955  1.0
  O  O10  1  0.249  0.783  0.955  1.0
  O  O11  1  0.172  0.217  0.466  1.0
  O  O12  1  0.771  0.720  0.775  1.0
  O  O13  1  0.055  0.280  0.051  1.0
  O  O14  1  0.271  0.495  0.051  1.0
  O  O15  1  0.555  0.505  0.775  1.0
  O  O16  1  0.179  0.878  0.556  1.0
  O  O17  1  0.679  0.122  0.301  1.0
[/CIF]
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The material described by Mg2Ti2O5 crystallizes in the orthorhombic Ima2 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form TiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Ti(1), and one Ti(2) atom to form corner-sharing OMg2Ti2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Ti(2) atoms to form corner-sharing OMg2Ti2 tetrahedra. is represented by the CIF card [CIF]
data_Mg2Ti2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.769
_cell_length_b   7.769
_cell_length_c   7.769
_cell_angle_alpha   139.015
_cell_angle_beta   138.026
_cell_angle_gamma   60.110
_symmetry_Int_Tables_number   1
_cell_volume   203.542
_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  0.433  0.855  0.528  1.0
  Mg  Mg1  1  0.673  0.145  0.578  1.0
  Mg  Mg2  1  0.933  0.405  0.578  1.0
  Mg  Mg3  1  0.173  0.595  0.528  1.0
  Ti  Ti4  1  0.981  0.000  0.981  1.0
  Ti  Ti5  1  0.481  0.500  0.981  1.0
  Ti  Ti6  1  0.824  0.787  0.111  1.0
  Ti  Ti7  1  0.324  0.213  0.036  1.0
  O  O8  1  0.749  0.794  0.466  1.0
  O  O9  1  0.672  0.206  0.955  1.0
  O  O10  1  0.249  0.783  0.955  1.0
  O  O11  1  0.172  0.217  0.466  1.0
  O  O12  1  0.771  0.720  0.775  1.0
  O  O13  1  0.055  0.280  0.051  1.0
  O  O14  1  0.271  0.495  0.051  1.0
  O  O15  1  0.555  0.505  0.775  1.0
  O  O16  1  0.179  0.878  0.556  1.0
  O  O17  1  0.679  0.122  0.301  1.0
[/CIF]
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