The structure described by BaCe(CO3)2F crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(2) atoms to form edge-sharing BaO12 cuboctahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent F(1) atoms to form edge-sharing BaO6F6 cuboctahedra. Ce(1) is bonded in a 10-coordinate geometry to three equivalent O(2), six equivalent O(1), and one F(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(2), two equivalent Ce(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ce(1), and one C(2) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one Ce(1) atom. is represented by the CIF card [CIF]
data_BaCeC2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.223
_cell_length_b   13.223
_cell_length_c   13.223
_cell_angle_alpha   22.374
_cell_angle_beta   22.374
_cell_angle_gamma   22.374
_symmetry_Int_Tables_number   1
_cell_volume   293.820
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ce  Ce2  1  0.245  0.245  0.245  1.0
  Ce  Ce3  1  0.755  0.755  0.755  1.0
  C  C4  1  0.107  0.107  0.107  1.0
  C  C5  1  0.893  0.893  0.893  1.0
  C  C6  1  0.374  0.374  0.374  1.0
  C  C7  1  0.626  0.626  0.626  1.0
  O  O8  1  0.815  0.252  0.252  1.0
  O  O9  1  0.252  0.252  0.815  1.0
  O  O10  1  0.252  0.815  0.252  1.0
  O  O11  1  0.748  0.185  0.748  1.0
  O  O12  1  0.185  0.748  0.748  1.0
  O  O13  1  0.748  0.748  0.185  1.0
  O  O14  1  0.081  0.519  0.519  1.0
  O  O15  1  0.519  0.519  0.081  1.0
  O  O16  1  0.519  0.081  0.519  1.0
  O  O17  1  0.481  0.919  0.481  1.0
  O  O18  1  0.919  0.481  0.481  1.0
  O  O19  1  0.481  0.481  0.919  1.0
  F  F20  1  0.185  0.185  0.185  1.0
  F  F21  1  0.815  0.815  0.815  1.0
[/CIF]
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The structure described by BaCe(CO3)2F crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(2) atoms to form edge-sharing BaO12 cuboctahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent F(1) atoms to form edge-sharing BaO6F6 cuboctahedra. Ce(1) is bonded in a 10-coordinate geometry to three equivalent O(2), six equivalent O(1), and one F(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(2), two equivalent Ce(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ce(1), and one C(2) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one Ce(1) atom. is represented by the CIF card [CIF]
data_BaCeC2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.223
_cell_length_b   13.223
_cell_length_c   13.223
_cell_angle_alpha   22.374
_cell_angle_beta   22.374
_cell_angle_gamma   22.374
_symmetry_Int_Tables_number   1
_cell_volume   293.820
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ce  Ce2  1  0.245  0.245  0.245  1.0
  Ce  Ce3  1  0.755  0.755  0.755  1.0
  C  C4  1  0.107  0.107  0.107  1.0
  C  C5  1  0.893  0.893  0.893  1.0
  C  C6  1  0.374  0.374  0.374  1.0
  C  C7  1  0.626  0.626  0.626  1.0
  O  O8  1  0.815  0.252  0.252  1.0
  O  O9  1  0.252  0.252  0.815  1.0
  O  O10  1  0.252  0.815  0.252  1.0
  O  O11  1  0.748  0.185  0.748  1.0
  O  O12  1  0.185  0.748  0.748  1.0
  O  O13  1  0.748  0.748  0.185  1.0
  O  O14  1  0.081  0.519  0.519  1.0
  O  O15  1  0.519  0.519  0.081  1.0
  O  O16  1  0.519  0.081  0.519  1.0
  O  O17  1  0.481  0.919  0.481  1.0
  O  O18  1  0.919  0.481  0.481  1.0
  O  O19  1  0.481  0.481  0.919  1.0
  F  F20  1  0.185  0.185  0.185  1.0
  F  F21  1  0.815  0.815  0.815  1.0
[/CIF]
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