The material described by Ba2CeC3O9F crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent O(2), two equivalent O(6), three equivalent O(3), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(2), four equivalent O(4), and three equivalent F(1) atoms. Ce(1) is bonded in a 10-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one F(1) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(4) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(2) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ce(1), and one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1), one Ba(2), one Ce(1), and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Ce(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ce(1), and one C(1) atom. In the sixth O site, O(6) 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 to three equivalent Ba(2) and one Ce(1) atom to form a mixture of edge and corner-sharing FBa3Ce tetrahedra. is represented by the CIF card [CIF]
data_Ba2CeC3O9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   6.699
_cell_length_c   13.299
_cell_angle_alpha   77.303
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.689
_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  0.250  0.273  0.417  1.0
  Ba  Ba1  1  0.250  0.215  0.075  1.0
  Ba  Ba2  1  0.750  0.727  0.583  1.0
  Ba  Ba3  1  0.750  0.785  0.925  1.0
  Ce  Ce4  1  0.750  0.772  0.239  1.0
  Ce  Ce5  1  0.250  0.228  0.761  1.0
  C  C6  1  0.250  0.668  0.129  1.0
  C  C7  1  0.250  0.785  0.727  1.0
  C  C8  1  0.750  0.215  0.273  1.0
  C  C9  1  0.250  0.746  0.426  1.0
  C  C10  1  0.750  0.254  0.574  1.0
  C  C11  1  0.750  0.332  0.871  1.0
  O  O12  1  0.032  0.680  0.396  1.0
  O  O13  1  0.034  0.879  0.737  1.0
  O  O14  1  0.250  0.864  0.491  1.0
  O  O15  1  0.532  0.320  0.604  1.0
  O  O16  1  0.969  0.401  0.896  1.0
  O  O17  1  0.466  0.879  0.737  1.0
  O  O18  1  0.031  0.599  0.104  1.0
  O  O19  1  0.250  0.808  0.184  1.0
  O  O20  1  0.968  0.320  0.604  1.0
  O  O21  1  0.966  0.121  0.263  1.0
  O  O22  1  0.250  0.609  0.703  1.0
  O  O23  1  0.469  0.599  0.104  1.0
  O  O24  1  0.750  0.136  0.509  1.0
  O  O25  1  0.750  0.192  0.816  1.0
  O  O26  1  0.534  0.121  0.263  1.0
  O  O27  1  0.531  0.401  0.896  1.0
  O  O28  1  0.468  0.680  0.396  1.0
  O  O29  1  0.750  0.391  0.297  1.0
  F  F30  1  0.750  0.014  0.074  1.0
  F  F31  1  0.250  0.986  0.926  1.0
[/CIF]
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The material described by Ba2CeC3O9F crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent O(2), two equivalent O(6), three equivalent O(3), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(2), four equivalent O(4), and three equivalent F(1) atoms. Ce(1) is bonded in a 10-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one F(1) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(4) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(2) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ce(1), and one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1), one Ba(2), one Ce(1), and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Ce(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ce(1), and one C(1) atom. In the sixth O site, O(6) 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 to three equivalent Ba(2) and one Ce(1) atom to form a mixture of edge and corner-sharing FBa3Ce tetrahedra. is represented by the CIF card [CIF]
data_Ba2CeC3O9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   6.699
_cell_length_c   13.299
_cell_angle_alpha   77.303
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.689
_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  0.250  0.273  0.417  1.0
  Ba  Ba1  1  0.250  0.215  0.075  1.0
  Ba  Ba2  1  0.750  0.727  0.583  1.0
  Ba  Ba3  1  0.750  0.785  0.925  1.0
  Ce  Ce4  1  0.750  0.772  0.239  1.0
  Ce  Ce5  1  0.250  0.228  0.761  1.0
  C  C6  1  0.250  0.668  0.129  1.0
  C  C7  1  0.250  0.785  0.727  1.0
  C  C8  1  0.750  0.215  0.273  1.0
  C  C9  1  0.250  0.746  0.426  1.0
  C  C10  1  0.750  0.254  0.574  1.0
  C  C11  1  0.750  0.332  0.871  1.0
  O  O12  1  0.032  0.680  0.396  1.0
  O  O13  1  0.034  0.879  0.737  1.0
  O  O14  1  0.250  0.864  0.491  1.0
  O  O15  1  0.532  0.320  0.604  1.0
  O  O16  1  0.969  0.401  0.896  1.0
  O  O17  1  0.466  0.879  0.737  1.0
  O  O18  1  0.031  0.599  0.104  1.0
  O  O19  1  0.250  0.808  0.184  1.0
  O  O20  1  0.968  0.320  0.604  1.0
  O  O21  1  0.966  0.121  0.263  1.0
  O  O22  1  0.250  0.609  0.703  1.0
  O  O23  1  0.469  0.599  0.104  1.0
  O  O24  1  0.750  0.136  0.509  1.0
  O  O25  1  0.750  0.192  0.816  1.0
  O  O26  1  0.534  0.121  0.263  1.0
  O  O27  1  0.531  0.401  0.896  1.0
  O  O28  1  0.468  0.680  0.396  1.0
  O  O29  1  0.750  0.391  0.297  1.0
  F  F30  1  0.750  0.014  0.074  1.0
  F  F31  1  0.250  0.986  0.926  1.0
[/CIF]
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