The material described by LiCeTi4O12 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Ce(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(5), and four equivalent O(1) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-37°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ce(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiCeTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.326
_cell_length_c   7.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.384
_symmetry_Int_Tables_number   1
_cell_volume   219.699
_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
  Li  Li0  1  0.981  0.019  0.000  1.0
  Ce  Ce1  1  0.525  0.475  0.500  1.0
  Ti  Ti2  1  0.489  0.987  0.229  1.0
  Ti  Ti3  1  0.489  0.987  0.771  1.0
  Ti  Ti4  1  0.013  0.511  0.771  1.0
  Ti  Ti5  1  0.013  0.511  0.229  1.0
  O  O6  1  0.302  0.301  0.270  1.0
  O  O7  1  0.699  0.698  0.270  1.0
  O  O8  1  0.699  0.698  0.730  1.0
  O  O9  1  0.302  0.301  0.730  1.0
  O  O10  1  0.187  0.813  0.187  1.0
  O  O11  1  0.771  0.229  0.310  1.0
  O  O12  1  0.771  0.229  0.690  1.0
  O  O13  1  0.187  0.813  0.813  1.0
  O  O14  1  0.592  0.024  0.000  1.0
  O  O15  1  0.448  0.933  0.500  1.0
  O  O16  1  0.976  0.408  0.000  1.0
  O  O17  1  0.067  0.552  0.500  1.0
[/CIF]
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The material described by LiCeTi4O12 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Ce(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(5), and four equivalent O(1) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-37°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ce(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiCeTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.326
_cell_length_c   7.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.384
_symmetry_Int_Tables_number   1
_cell_volume   219.699
_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
  Li  Li0  1  0.981  0.019  0.000  1.0
  Ce  Ce1  1  0.525  0.475  0.500  1.0
  Ti  Ti2  1  0.489  0.987  0.229  1.0
  Ti  Ti3  1  0.489  0.987  0.771  1.0
  Ti  Ti4  1  0.013  0.511  0.771  1.0
  Ti  Ti5  1  0.013  0.511  0.229  1.0
  O  O6  1  0.302  0.301  0.270  1.0
  O  O7  1  0.699  0.698  0.270  1.0
  O  O8  1  0.699  0.698  0.730  1.0
  O  O9  1  0.302  0.301  0.730  1.0
  O  O10  1  0.187  0.813  0.187  1.0
  O  O11  1  0.771  0.229  0.310  1.0
  O  O12  1  0.771  0.229  0.690  1.0
  O  O13  1  0.187  0.813  0.813  1.0
  O  O14  1  0.592  0.024  0.000  1.0
  O  O15  1  0.448  0.933  0.500  1.0
  O  O16  1  0.976  0.408  0.000  1.0
  O  O17  1  0.067  0.552  0.500  1.0
[/CIF]
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