The material structure described by MgCe2Ti4O12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. 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 distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. 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 edges with three equivalent Ti(1)O6 octahedra and  a faceface with one Mg(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ce(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Ce2MgTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.197
_cell_length_b   7.092
_cell_length_c   7.092
_cell_angle_alpha   76.943
_cell_angle_beta   71.292
_cell_angle_gamma   71.292
_symmetry_Int_Tables_number   1
_cell_volume   232.278
_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
  Ce  Ce0  1  0.750  0.815  0.185  1.0
  Ce  Ce1  1  0.250  0.188  0.812  1.0
  Mg  Mg2  1  0.750  0.428  0.572  1.0
  Ti  Ti3  1  0.446  0.350  0.194  1.0
  Ti  Ti4  1  0.054  0.806  0.650  1.0
  Ti  Ti5  1  0.520  0.674  0.853  1.0
  Ti  Ti6  1  0.980  0.147  0.326  1.0
  O  O7  1  0.970  0.875  0.395  1.0
  O  O8  1  0.530  0.605  0.125  1.0
  O  O9  1  0.025  0.125  0.597  1.0
  O  O10  1  0.475  0.403  0.875  1.0
  O  O11  1  0.559  0.287  0.443  1.0
  O  O12  1  0.941  0.557  0.713  1.0
  O  O13  1  0.458  0.710  0.561  1.0
  O  O14  1  0.042  0.439  0.290  1.0
  O  O15  1  0.365  0.095  0.176  1.0
  O  O16  1  0.135  0.824  0.905  1.0
  O  O17  1  0.645  0.908  0.819  1.0
  O  O18  1  0.855  0.181  0.092  1.0
[/CIF]
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The material structure described by MgCe2Ti4O12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. 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 distorted TiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. 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 edges with three equivalent Ti(1)O6 octahedra and  a faceface with one Mg(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ce(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Ce2MgTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.197
_cell_length_b   7.092
_cell_length_c   7.092
_cell_angle_alpha   76.943
_cell_angle_beta   71.292
_cell_angle_gamma   71.292
_symmetry_Int_Tables_number   1
_cell_volume   232.278
_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
  Ce  Ce0  1  0.750  0.815  0.185  1.0
  Ce  Ce1  1  0.250  0.188  0.812  1.0
  Mg  Mg2  1  0.750  0.428  0.572  1.0
  Ti  Ti3  1  0.446  0.350  0.194  1.0
  Ti  Ti4  1  0.054  0.806  0.650  1.0
  Ti  Ti5  1  0.520  0.674  0.853  1.0
  Ti  Ti6  1  0.980  0.147  0.326  1.0
  O  O7  1  0.970  0.875  0.395  1.0
  O  O8  1  0.530  0.605  0.125  1.0
  O  O9  1  0.025  0.125  0.597  1.0
  O  O10  1  0.475  0.403  0.875  1.0
  O  O11  1  0.559  0.287  0.443  1.0
  O  O12  1  0.941  0.557  0.713  1.0
  O  O13  1  0.458  0.710  0.561  1.0
  O  O14  1  0.042  0.439  0.290  1.0
  O  O15  1  0.365  0.095  0.176  1.0
  O  O16  1  0.135  0.824  0.905  1.0
  O  O17  1  0.645  0.908  0.819  1.0
  O  O18  1  0.855  0.181  0.092  1.0
[/CIF]
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