The material structure described by MgTi2Zn2O6 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), one Zn(1), and one Zn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Zn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Zn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   5.782
_cell_length_c   5.782
_cell_angle_alpha   54.538
_cell_angle_beta   54.538
_cell_angle_gamma   54.538
_symmetry_Int_Tables_number   1
_cell_volume   119.311
_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  0.201  0.201  0.201  1.0
  Ti  Ti1  1  0.012  0.012  0.012  1.0
  Ti  Ti2  1  0.849  0.849  0.849  1.0
  Zn  Zn3  1  0.427  0.427  0.427  1.0
  Zn  Zn4  1  0.654  0.654  0.654  1.0
  O  O5  1  0.806  0.429  0.070  1.0
  O  O6  1  0.429  0.070  0.806  1.0
  O  O7  1  0.070  0.806  0.429  1.0
  O  O8  1  0.240  0.619  0.941  1.0
  O  O9  1  0.941  0.240  0.619  1.0
  O  O10  1  0.619  0.941  0.240  1.0
[/CIF]
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The material structure described by MgTi2Zn2O6 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), one Zn(1), and one Zn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Zn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Zn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   5.782
_cell_length_c   5.782
_cell_angle_alpha   54.538
_cell_angle_beta   54.538
_cell_angle_gamma   54.538
_symmetry_Int_Tables_number   1
_cell_volume   119.311
_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  0.201  0.201  0.201  1.0
  Ti  Ti1  1  0.012  0.012  0.012  1.0
  Ti  Ti2  1  0.849  0.849  0.849  1.0
  Zn  Zn3  1  0.427  0.427  0.427  1.0
  Zn  Zn4  1  0.654  0.654  0.654  1.0
  O  O5  1  0.806  0.429  0.070  1.0
  O  O6  1  0.429  0.070  0.806  1.0
  O  O7  1  0.070  0.806  0.429  1.0
  O  O8  1  0.240  0.619  0.941  1.0
  O  O9  1  0.941  0.240  0.619  1.0
  O  O10  1  0.619  0.941  0.240  1.0
[/CIF]
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