The material described by MgCe2Ti4O12 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MgO6 octahedra that share edges with two equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. Ce(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form TiO6 octahedra that share  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form TiO6 octahedra that share  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ce(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ce(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ce(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to two equivalent Ce(1), one Ti(1), and one Ti(2) atom to form distorted edge-sharing OCe2Ti2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ce(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2MgTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   7.870
_cell_length_c   6.655
_cell_angle_alpha   76.564
_cell_angle_beta   72.608
_cell_angle_gamma   77.612
_symmetry_Int_Tables_number   1
_cell_volume   248.686
_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  0.669  0.838  0.204  1.0
  Ce  Ce1  1  0.331  0.162  0.796  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.488  0.339  0.183  1.0
  Ti  Ti4  1  0.014  0.833  0.656  1.0
  Ti  Ti5  1  0.512  0.661  0.817  1.0
  Ti  Ti6  1  0.986  0.167  0.344  1.0
  O  O7  1  0.952  0.915  0.373  1.0
  O  O8  1  0.589  0.575  0.122  1.0
  O  O9  1  0.048  0.085  0.627  1.0
  O  O10  1  0.411  0.425  0.878  1.0
  O  O11  1  0.594  0.247  0.444  1.0
  O  O12  1  0.893  0.605  0.707  1.0
  O  O13  1  0.406  0.753  0.556  1.0
  O  O14  1  0.107  0.395  0.293  1.0
  O  O15  1  0.389  0.108  0.163  1.0
  O  O16  1  0.098  0.754  0.949  1.0
  O  O17  1  0.611  0.892  0.837  1.0
  O  O18  1  0.902  0.246  0.051  1.0
[/CIF]
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The material described by MgCe2Ti4O12 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MgO6 octahedra that share edges with two equivalent Ti(2)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. Ce(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form TiO6 octahedra that share  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form TiO6 octahedra that share  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ce(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ce(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ce(1), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to two equivalent Ce(1), one Ti(1), and one Ti(2) atom to form distorted edge-sharing OCe2Ti2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ce(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2MgTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   7.870
_cell_length_c   6.655
_cell_angle_alpha   76.564
_cell_angle_beta   72.608
_cell_angle_gamma   77.612
_symmetry_Int_Tables_number   1
_cell_volume   248.686
_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  0.669  0.838  0.204  1.0
  Ce  Ce1  1  0.331  0.162  0.796  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.488  0.339  0.183  1.0
  Ti  Ti4  1  0.014  0.833  0.656  1.0
  Ti  Ti5  1  0.512  0.661  0.817  1.0
  Ti  Ti6  1  0.986  0.167  0.344  1.0
  O  O7  1  0.952  0.915  0.373  1.0
  O  O8  1  0.589  0.575  0.122  1.0
  O  O9  1  0.048  0.085  0.627  1.0
  O  O10  1  0.411  0.425  0.878  1.0
  O  O11  1  0.594  0.247  0.444  1.0
  O  O12  1  0.893  0.605  0.707  1.0
  O  O13  1  0.406  0.753  0.556  1.0
  O  O14  1  0.107  0.395  0.293  1.0
  O  O15  1  0.389  0.108  0.163  1.0
  O  O16  1  0.098  0.754  0.949  1.0
  O  O17  1  0.611  0.892  0.837  1.0
  O  O18  1  0.902  0.246  0.051  1.0
[/CIF]
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