The material described by BaCeI4 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. Ce(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ce(1) atoms. In the second I site, I(2) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ce(1) atoms. In the third I site, I(3) is bonded to two equivalent Ba(1) and two equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ce2 tetrahedra. In the fourth I site, I(4) is bonded to two equivalent Ba(1) and two equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ce2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCeI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.507
_cell_length_b   9.037
_cell_length_c   9.270
_cell_angle_alpha   113.859
_cell_angle_beta   107.758
_cell_angle_gamma   102.015
_symmetry_Int_Tables_number   1
_cell_volume   506.496
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.885  0.635  0.270  1.0
  Ba  Ba1  1  0.115  0.365  0.730  1.0
  Ce  Ce2  1  0.250  0.000  1.000  1.0
  Ce  Ce3  1  0.750  1.000  0.000  1.0
  I  I4  1  0.513  0.233  0.875  1.0
  I  I5  1  0.487  0.767  0.125  1.0
  I  I6  1  0.140  0.360  0.126  1.0
  I  I7  1  0.705  0.290  0.348  1.0
  I  I8  1  0.857  0.941  0.652  1.0
  I  I9  1  0.143  0.059  0.348  1.0
  I  I10  1  0.295  0.710  0.652  1.0
  I  I11  1  0.860  0.640  0.874  1.0
[/CIF]
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The material described by BaCeI4 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. Ce(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ce(1) atoms. In the second I site, I(2) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ce(1) atoms. In the third I site, I(3) is bonded to two equivalent Ba(1) and two equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ce2 tetrahedra. In the fourth I site, I(4) is bonded to two equivalent Ba(1) and two equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ce2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCeI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.507
_cell_length_b   9.037
_cell_length_c   9.270
_cell_angle_alpha   113.859
_cell_angle_beta   107.758
_cell_angle_gamma   102.015
_symmetry_Int_Tables_number   1
_cell_volume   506.496
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.885  0.635  0.270  1.0
  Ba  Ba1  1  0.115  0.365  0.730  1.0
  Ce  Ce2  1  0.250  0.000  1.000  1.0
  Ce  Ce3  1  0.750  1.000  0.000  1.0
  I  I4  1  0.513  0.233  0.875  1.0
  I  I5  1  0.487  0.767  0.125  1.0
  I  I6  1  0.140  0.360  0.126  1.0
  I  I7  1  0.705  0.290  0.348  1.0
  I  I8  1  0.857  0.941  0.652  1.0
  I  I9  1  0.143  0.059  0.348  1.0
  I  I10  1  0.295  0.710  0.652  1.0
  I  I11  1  0.860  0.640  0.874  1.0
[/CIF]
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