The structure described by MgTi3Zn2O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent Ti sites. In the first Ti site, 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, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. 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. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Zn(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Zn(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Ti(2), two equivalent Ti(1), and one Zn(1) atom to form distorted corner-sharing OMgTi3Zn square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.902
_cell_length_b   5.880
_cell_length_c   6.148
_cell_angle_alpha   61.432
_cell_angle_beta   63.686
_cell_angle_gamma   60.118
_symmetry_Int_Tables_number   1
_cell_volume   156.482
_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  0.125  0.125  0.625  1.0
  Ti  Ti1  1  0.625  0.125  0.625  1.0
  Ti  Ti2  1  0.625  0.625  0.125  1.0
  Ti  Ti3  1  0.625  0.625  0.625  1.0
  Zn  Zn4  1  0.935  0.980  0.105  1.0
  Zn  Zn5  1  0.315  0.270  0.145  1.0
  O  O6  1  0.407  0.359  0.361  1.0
  O  O7  1  0.396  0.406  0.792  1.0
  O  O8  1  0.407  0.872  0.361  1.0
  O  O9  1  0.869  0.369  0.393  1.0
  O  O10  1  0.381  0.881  0.857  1.0
  O  O11  1  0.854  0.844  0.458  1.0
  O  O12  1  0.843  0.378  0.889  1.0
  O  O13  1  0.843  0.891  0.889  1.0
[/CIF]
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The structure described by MgTi3Zn2O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent Ti sites. In the first Ti site, 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, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. 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. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Zn(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Zn(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Ti(2), two equivalent Ti(1), and one Zn(1) atom to form distorted corner-sharing OMgTi3Zn square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.902
_cell_length_b   5.880
_cell_length_c   6.148
_cell_angle_alpha   61.432
_cell_angle_beta   63.686
_cell_angle_gamma   60.118
_symmetry_Int_Tables_number   1
_cell_volume   156.482
_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  0.125  0.125  0.625  1.0
  Ti  Ti1  1  0.625  0.125  0.625  1.0
  Ti  Ti2  1  0.625  0.625  0.125  1.0
  Ti  Ti3  1  0.625  0.625  0.625  1.0
  Zn  Zn4  1  0.935  0.980  0.105  1.0
  Zn  Zn5  1  0.315  0.270  0.145  1.0
  O  O6  1  0.407  0.359  0.361  1.0
  O  O7  1  0.396  0.406  0.792  1.0
  O  O8  1  0.407  0.872  0.361  1.0
  O  O9  1  0.869  0.369  0.393  1.0
  O  O10  1  0.381  0.881  0.857  1.0
  O  O11  1  0.854  0.844  0.458  1.0
  O  O12  1  0.843  0.378  0.889  1.0
  O  O13  1  0.843  0.891  0.889  1.0
[/CIF]
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