The crystal structure described by MgTi2(SiO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ti(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted SiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ti(2) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.032
_cell_length_b   5.032
_cell_length_c   6.281
_cell_angle_alpha   93.543
_cell_angle_beta   86.457
_cell_angle_gamma   112.027
_symmetry_Int_Tables_number   1
_cell_volume   147.039
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Si  Si3  1  0.665  0.335  0.796  1.0
  Si  Si4  1  0.335  0.665  0.204  1.0
  O  O5  1  0.770  0.230  0.564  1.0
  O  O6  1  0.230  0.770  0.436  1.0
  O  O7  1  0.768  0.232  0.997  1.0
  O  O8  1  0.232  0.768  0.003  1.0
  O  O9  1  0.767  0.692  0.756  1.0
  O  O10  1  0.692  0.767  0.244  1.0
  O  O11  1  0.233  0.308  0.244  1.0
  O  O12  1  0.308  0.233  0.756  1.0
[/CIF]
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The crystal structure described by MgTi2(SiO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ti(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted SiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ti(2) and one Si(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.032
_cell_length_b   5.032
_cell_length_c   6.281
_cell_angle_alpha   93.543
_cell_angle_beta   86.457
_cell_angle_gamma   112.027
_symmetry_Int_Tables_number   1
_cell_volume   147.039
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Si  Si3  1  0.665  0.335  0.796  1.0
  Si  Si4  1  0.335  0.665  0.204  1.0
  O  O5  1  0.770  0.230  0.564  1.0
  O  O6  1  0.230  0.770  0.436  1.0
  O  O7  1  0.768  0.232  0.997  1.0
  O  O8  1  0.232  0.768  0.003  1.0
  O  O9  1  0.767  0.692  0.756  1.0
  O  O10  1  0.692  0.767  0.244  1.0
  O  O11  1  0.233  0.308  0.244  1.0
  O  O12  1  0.308  0.233  0.756  1.0
[/CIF]
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