The crystal 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 MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Zn(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, and  a faceface with one Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. 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 distorted TiO6 octahedra that share corners with three equivalent Zn(2)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Zn(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZnO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Zn(2) atom. In the second O site, O(2) 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Zn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   5.226
_cell_length_c   5.857
_cell_angle_alpha   63.466
_cell_angle_beta   63.492
_cell_angle_gamma   60.003
_symmetry_Int_Tables_number   1
_cell_volume   118.631
_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  0.849  0.849  0.453  1.0
  Ti  Ti1  1  0.496  0.496  0.512  1.0
  Ti  Ti2  1  0.035  0.035  0.895  1.0
  Zn  Zn3  1  0.263  0.263  0.210  1.0
  Zn  Zn4  1  0.678  0.678  0.965  1.0
  O  O5  1  0.097  0.434  0.701  1.0
  O  O6  1  0.433  0.767  0.701  1.0
  O  O7  1  0.767  0.097  0.701  1.0
  O  O8  1  0.638  0.258  0.208  1.0
  O  O9  1  0.259  0.895  0.208  1.0
  O  O10  1  0.895  0.638  0.209  1.0
[/CIF]
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The crystal 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 MgO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Zn(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, and  a faceface with one Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. 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 distorted TiO6 octahedra that share corners with three equivalent Zn(2)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, edges with three equivalent Zn(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZnO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Zn(2) atom. In the second O site, O(2) 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Zn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.223
_cell_length_b   5.226
_cell_length_c   5.857
_cell_angle_alpha   63.466
_cell_angle_beta   63.492
_cell_angle_gamma   60.003
_symmetry_Int_Tables_number   1
_cell_volume   118.631
_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  0.849  0.849  0.453  1.0
  Ti  Ti1  1  0.496  0.496  0.512  1.0
  Ti  Ti2  1  0.035  0.035  0.895  1.0
  Zn  Zn3  1  0.263  0.263  0.210  1.0
  Zn  Zn4  1  0.678  0.678  0.965  1.0
  O  O5  1  0.097  0.434  0.701  1.0
  O  O6  1  0.433  0.767  0.701  1.0
  O  O7  1  0.767  0.097  0.701  1.0
  O  O8  1  0.638  0.258  0.208  1.0
  O  O9  1  0.259  0.895  0.208  1.0
  O  O10  1  0.895  0.638  0.209  1.0
[/CIF]
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