The material described by MgTi2Zn2O6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share corners with three equivalent Zn(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-59°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Zn(1), and one Zn(2) atom to form distorted OMgTi2Zn2 trigonal bipyramids that share  a cornercorner with one O(2)MgTi2Zn2 trigonal bipyramid, corners with four equivalent O(6)MgTi2Zn trigonal pyramids, and edges with two equivalent O(2)MgTi2Zn2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), one Zn(1), and one Zn(2) atom to form distorted OMgTi2Zn2 trigonal bipyramids that share  a cornercorner with one O(1)MgTi2Zn2 trigonal bipyramid, corners with two equivalent O(6)MgTi2Zn trigonal pyramids, edges with two equivalent O(1)MgTi2Zn2 trigonal bipyramids, and  an edgeedge with one O(6)MgTi2Zn trigonal pyramid. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Zn(1) atom. In the fifth O site, O(5) 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 sixth O site, O(6) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OMgTi2Zn trigonal pyramids. is represented by the CIF file [CIF]
data_MgTi2Zn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.222
_cell_length_b   5.183
_cell_length_c   5.950
_cell_angle_alpha   64.916
_cell_angle_beta   63.111
_cell_angle_gamma   60.098
_symmetry_Int_Tables_number   1
_cell_volume   120.340
_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  0.559  0.553  0.322  1.0
  Ti  Ti1  1  0.354  0.379  0.892  1.0
  Ti  Ti2  1  0.039  0.014  0.942  1.0
  Zn  Zn3  1  0.199  0.197  0.401  1.0
  Zn  Zn4  1  0.798  0.796  0.609  1.0
  O  O5  1  0.162  0.421  0.641  1.0
  O  O6  1  0.415  0.787  0.645  1.0
  O  O7  1  0.777  0.157  0.650  1.0
  O  O8  1  0.618  0.283  0.118  1.0
  O  O9  1  0.281  0.963  0.139  1.0
  O  O10  1  0.970  0.608  0.143  1.0
[/CIF]
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The material described by MgTi2Zn2O6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, edges with three equivalent Zn(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share corners with three equivalent Zn(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-59°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Zn(1), and one Zn(2) atom to form distorted OMgTi2Zn2 trigonal bipyramids that share  a cornercorner with one O(2)MgTi2Zn2 trigonal bipyramid, corners with four equivalent O(6)MgTi2Zn trigonal pyramids, and edges with two equivalent O(2)MgTi2Zn2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Ti(2), one Zn(1), and one Zn(2) atom to form distorted OMgTi2Zn2 trigonal bipyramids that share  a cornercorner with one O(1)MgTi2Zn2 trigonal bipyramid, corners with two equivalent O(6)MgTi2Zn trigonal pyramids, edges with two equivalent O(1)MgTi2Zn2 trigonal bipyramids, and  an edgeedge with one O(6)MgTi2Zn trigonal pyramid. In the third O site, O(3) 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 fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Zn(1) atom. In the fifth O site, O(5) 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 sixth O site, O(6) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OMgTi2Zn trigonal pyramids. is represented by the CIF file [CIF]
data_MgTi2Zn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.222
_cell_length_b   5.183
_cell_length_c   5.950
_cell_angle_alpha   64.916
_cell_angle_beta   63.111
_cell_angle_gamma   60.098
_symmetry_Int_Tables_number   1
_cell_volume   120.340
_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  0.559  0.553  0.322  1.0
  Ti  Ti1  1  0.354  0.379  0.892  1.0
  Ti  Ti2  1  0.039  0.014  0.942  1.0
  Zn  Zn3  1  0.199  0.197  0.401  1.0
  Zn  Zn4  1  0.798  0.796  0.609  1.0
  O  O5  1  0.162  0.421  0.641  1.0
  O  O6  1  0.415  0.787  0.645  1.0
  O  O7  1  0.777  0.157  0.650  1.0
  O  O8  1  0.618  0.283  0.118  1.0
  O  O9  1  0.281  0.963  0.139  1.0
  O  O10  1  0.970  0.608  0.143  1.0
[/CIF]
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