The material described by MgTi2Zn4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Zn(3)O6 octahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with two equivalent Zn(3)O6 octahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Zn site, Zn(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the third Zn site, Zn(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Zn(1), one Zn(2), and one Zn(3) atom to form OMgTiZn3 square pyramids that share  a cornercorner with one O(2)MgTi2Zn2 square pyramid, corners with five equivalent O(1)MgTiZn3 square pyramids, edges with three equivalent O(2)MgTi2Zn2 square pyramids, and edges with three equivalent O(1)MgTiZn3 square pyramids. In the second O site, O(2) is bonded to one Mg(1), two equivalent Ti(1), one Zn(1), and one Zn(3) atom to form OMgTi2Zn2 square pyramids that share corners with two equivalent O(1)MgTiZn3 square pyramids, corners with four equivalent O(2)MgTi2Zn2 square pyramids, and edges with six equivalent O(1)MgTiZn3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Zn(1), and one Zn(2) atom. is represented by the CIF file [CIF]
data_MgTi2Zn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.373
_cell_length_b   5.897
_cell_length_c   6.024
_cell_angle_alpha   60.696
_cell_angle_beta   62.111
_cell_angle_gamma   62.442
_symmetry_Int_Tables_number   1
_cell_volume   166.300
_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  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.046  0.143  0.168  1.0
  Zn  Zn4  1  0.500  0.500  0.000  1.0
  Zn  Zn5  1  0.000  0.500  0.500  1.0
  Zn  Zn6  1  0.954  0.857  0.832  1.0
  O  O7  1  0.268  0.231  0.265  1.0
  O  O8  1  0.268  0.737  0.265  1.0
  O  O9  1  0.274  0.237  0.751  1.0
  O  O10  1  0.698  0.269  0.265  1.0
  O  O11  1  0.302  0.731  0.735  1.0
  O  O12  1  0.726  0.763  0.249  1.0
  O  O13  1  0.732  0.263  0.735  1.0
  O  O14  1  0.732  0.769  0.735  1.0
[/CIF]
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The material described by MgTi2Zn4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Zn(3)O6 octahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with two equivalent Zn(3)O6 octahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Zn site, Zn(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the third Zn site, Zn(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Zn(1), one Zn(2), and one Zn(3) atom to form OMgTiZn3 square pyramids that share  a cornercorner with one O(2)MgTi2Zn2 square pyramid, corners with five equivalent O(1)MgTiZn3 square pyramids, edges with three equivalent O(2)MgTi2Zn2 square pyramids, and edges with three equivalent O(1)MgTiZn3 square pyramids. In the second O site, O(2) is bonded to one Mg(1), two equivalent Ti(1), one Zn(1), and one Zn(3) atom to form OMgTi2Zn2 square pyramids that share corners with two equivalent O(1)MgTiZn3 square pyramids, corners with four equivalent O(2)MgTi2Zn2 square pyramids, and edges with six equivalent O(1)MgTiZn3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Zn(1), and one Zn(2) atom. is represented by the CIF file [CIF]
data_MgTi2Zn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.373
_cell_length_b   5.897
_cell_length_c   6.024
_cell_angle_alpha   60.696
_cell_angle_beta   62.111
_cell_angle_gamma   62.442
_symmetry_Int_Tables_number   1
_cell_volume   166.300
_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  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.046  0.143  0.168  1.0
  Zn  Zn4  1  0.500  0.500  0.000  1.0
  Zn  Zn5  1  0.000  0.500  0.500  1.0
  Zn  Zn6  1  0.954  0.857  0.832  1.0
  O  O7  1  0.268  0.231  0.265  1.0
  O  O8  1  0.268  0.737  0.265  1.0
  O  O9  1  0.274  0.237  0.751  1.0
  O  O10  1  0.698  0.269  0.265  1.0
  O  O11  1  0.302  0.731  0.735  1.0
  O  O12  1  0.726  0.763  0.249  1.0
  O  O13  1  0.732  0.263  0.735  1.0
  O  O14  1  0.732  0.769  0.735  1.0
[/CIF]
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