The material described by MgTi2Zn4O8 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Zn(2)O5 square pyramids, corners with two equivalent Zn(3)O4 tetrahedra, and  an edgeedge with one Zn(1)O4 tetrahedra. Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted ZnO4 tetrahedra that share corners with six equivalent Zn(2)O5 square pyramids and  an edgeedge with one Mg(1)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form ZnO5 square pyramids that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with two equivalent Zn(2)O5 square pyramids. In the third Zn site, Zn(3) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Zn(2)O5 square pyramids and corners with two equivalent Mg(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted OMgZn3 tetrahedra that share corners with four equivalent O(2)Ti2Zn2 tetrahedra, corners with four equivalent O(4)TiZn3 tetrahedra, and edges with two equivalent O(1)MgZn3 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ti(1), one Zn(1), and one Zn(2) atom to form OTi2Zn2 tetrahedra that share  a cornercorner with one O(2)Ti2Zn2 tetrahedra, corners with four equivalent O(1)MgZn3 tetrahedra, corners with four equivalent O(4)TiZn3 tetrahedra, and  an edgeedge with one O(2)Ti2Zn2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Zn(3) atom. In the fourth O site, O(4) is bonded to one Ti(1), one Zn(3), and two equivalent Zn(2) atoms to form distorted OTiZn3 tetrahedra that share  a cornercorner with one O(4)TiZn3 tetrahedra, corners with four equivalent O(1)MgZn3 tetrahedra, corners with four equivalent O(2)Ti2Zn2 tetrahedra, and  an edgeedge with one O(4)TiZn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Zn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.545
_cell_length_b   5.728
_cell_length_c   6.545
_cell_angle_alpha   64.052
_cell_angle_beta   55.842
_cell_angle_gamma   64.052
_symmetry_Int_Tables_number   1
_cell_volume   176.400
_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  0.334  0.916  0.334  1.0
  Ti  Ti1  1  0.562  0.959  0.562  1.0
  Ti  Ti2  1  0.562  0.416  0.562  1.0
  Zn  Zn3  1  0.074  0.176  0.074  1.0
  Zn  Zn4  1  0.502  0.481  0.037  1.0
  Zn  Zn5  1  0.037  0.481  0.502  1.0
  Zn  Zn6  1  0.902  0.848  0.902  1.0
  O  O7  1  0.217  0.293  0.217  1.0
  O  O8  1  0.217  0.772  0.217  1.0
  O  O9  1  0.269  0.265  0.701  1.0
  O  O10  1  0.701  0.265  0.269  1.0
  O  O11  1  0.281  0.763  0.694  1.0
  O  O12  1  0.694  0.763  0.281  1.0
  O  O13  1  0.748  0.261  0.748  1.0
  O  O14  1  0.748  0.744  0.748  1.0
[/CIF]
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The material described by MgTi2Zn4O8 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Zn(2)O5 square pyramids, corners with two equivalent Zn(3)O4 tetrahedra, and  an edgeedge with one Zn(1)O4 tetrahedra. Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted ZnO4 tetrahedra that share corners with six equivalent Zn(2)O5 square pyramids and  an edgeedge with one Mg(1)O4 tetrahedra. In the second Zn site, Zn(2) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form ZnO5 square pyramids that share corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Zn(3)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with two equivalent Zn(2)O5 square pyramids. In the third Zn site, Zn(3) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Zn(2)O5 square pyramids and corners with two equivalent Mg(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted OMgZn3 tetrahedra that share corners with four equivalent O(2)Ti2Zn2 tetrahedra, corners with four equivalent O(4)TiZn3 tetrahedra, and edges with two equivalent O(1)MgZn3 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ti(1), one Zn(1), and one Zn(2) atom to form OTi2Zn2 tetrahedra that share  a cornercorner with one O(2)Ti2Zn2 tetrahedra, corners with four equivalent O(1)MgZn3 tetrahedra, corners with four equivalent O(4)TiZn3 tetrahedra, and  an edgeedge with one O(2)Ti2Zn2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Zn(3) atom. In the fourth O site, O(4) is bonded to one Ti(1), one Zn(3), and two equivalent Zn(2) atoms to form distorted OTiZn3 tetrahedra that share  a cornercorner with one O(4)TiZn3 tetrahedra, corners with four equivalent O(1)MgZn3 tetrahedra, corners with four equivalent O(2)Ti2Zn2 tetrahedra, and  an edgeedge with one O(4)TiZn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Zn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.545
_cell_length_b   5.728
_cell_length_c   6.545
_cell_angle_alpha   64.052
_cell_angle_beta   55.842
_cell_angle_gamma   64.052
_symmetry_Int_Tables_number   1
_cell_volume   176.400
_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  0.334  0.916  0.334  1.0
  Ti  Ti1  1  0.562  0.959  0.562  1.0
  Ti  Ti2  1  0.562  0.416  0.562  1.0
  Zn  Zn3  1  0.074  0.176  0.074  1.0
  Zn  Zn4  1  0.502  0.481  0.037  1.0
  Zn  Zn5  1  0.037  0.481  0.502  1.0
  Zn  Zn6  1  0.902  0.848  0.902  1.0
  O  O7  1  0.217  0.293  0.217  1.0
  O  O8  1  0.217  0.772  0.217  1.0
  O  O9  1  0.269  0.265  0.701  1.0
  O  O10  1  0.701  0.265  0.269  1.0
  O  O11  1  0.281  0.763  0.694  1.0
  O  O12  1  0.694  0.763  0.281  1.0
  O  O13  1  0.748  0.261  0.748  1.0
  O  O14  1  0.748  0.744  0.748  1.0
[/CIF]
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