The material described by Ba3Ce2(CO3)5F2 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(10), two equivalent O(1), four equivalent O(8), one F(1), and two equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(6), two equivalent O(7), and three equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded to four equivalent O(6), four equivalent O(7), and four equivalent O(9) atoms to form edge-sharing BaO12 cuboctahedra. In the fourth Ba site, Ba(4) is bonded to two equivalent O(3), four equivalent O(4), two equivalent F(2), and four equivalent F(1) atoms to form edge-sharing BaO6F6 cuboctahedra. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), two equivalent O(8), and one F(1) atom. In the second Ce site, Ce(2) is bonded in a 10-coordinate geometry to one O(9), two equivalent O(1), two equivalent O(10), two equivalent O(4), two equivalent O(7), and one F(2) atom. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(10) and two equivalent O(4) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(9) and two equivalent O(6) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(8) atoms. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(7) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ce(2), and one C(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Ce(1), and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ce(1), and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(4), one Ce(1), one Ce(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ce(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ce(2), and one C(5) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ce(1), and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Ba(3), one Ce(2), and one C(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ce(2), and one C(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), two equivalent Ba(4), and one Ce(1) atom to form a mixture of distorted edge and corner-sharing FBa3Ce tetrahedra. In the second F site, F(2) is bonded to one Ba(4), two equivalent Ba(1), and one Ce(2) atom to form a mixture of distorted edge and corner-sharing FBa3Ce tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ce2C5O15F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.117
_cell_length_b   11.117
_cell_length_c   13.404
_cell_angle_alpha   85.451
_cell_angle_beta   85.451
_cell_angle_gamma   26.776
_symmetry_Int_Tables_number   1
_cell_volume   743.814
_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  0.686  0.686  0.905  1.0
  Ba  Ba1  1  0.808  0.808  0.600  1.0
  Ba  Ba2  1  0.500  0.500  0.500  1.0
  Ba  Ba3  1  0.192  0.192  0.400  1.0
  Ba  Ba4  1  0.314  0.314  0.095  1.0
  Ba  Ba5  1  0.000  0.000  0.000  1.0
  Ce  Ce6  1  0.400  0.400  0.815  1.0
  Ce  Ce7  1  0.600  0.600  0.185  1.0
  Ce  Ce8  1  0.894  0.894  0.288  1.0
  Ce  Ce9  1  0.106  0.106  0.712  1.0
  C  C10  1  0.541  0.541  0.800  1.0
  C  C11  1  0.952  0.952  0.647  1.0
  C  C12  1  0.754  0.754  0.275  1.0
  C  C13  1  0.459  0.459  0.200  1.0
  C  C14  1  0.840  0.840  0.902  1.0
  C  C15  1  0.160  0.160  0.098  1.0
  C  C16  1  0.650  0.650  0.541  1.0
  C  C17  1  0.246  0.246  0.725  1.0
  C  C18  1  0.350  0.350  0.459  1.0
  C  C19  1  0.048  0.048  0.353  1.0
  O  O20  1  0.001  0.568  0.275  1.0
  O  O21  1  0.694  0.694  0.280  1.0
  O  O22  1  0.102  0.102  0.132  1.0
  O  O23  1  0.730  0.294  0.814  1.0
  O  O24  1  0.898  0.898  0.868  1.0
  O  O25  1  0.705  0.705  0.497  1.0
  O  O26  1  0.296  0.859  0.340  1.0
  O  O27  1  0.432  0.999  0.725  1.0
  O  O28  1  0.840  0.403  0.560  1.0
  O  O29  1  0.270  0.706  0.186  1.0
  O  O30  1  0.568  0.001  0.275  1.0
  O  O31  1  0.306  0.306  0.720  1.0
  O  O32  1  0.409  0.969  0.084  1.0
  O  O33  1  0.990  0.990  0.385  1.0
  O  O34  1  0.706  0.270  0.186  1.0
  O  O35  1  0.597  0.160  0.440  1.0
  O  O36  1  0.401  0.401  0.234  1.0
  O  O37  1  0.859  0.296  0.340  1.0
  O  O38  1  0.160  0.597  0.440  1.0
  O  O39  1  0.294  0.730  0.814  1.0
  O  O40  1  0.010  0.010  0.615  1.0
  O  O41  1  0.141  0.704  0.660  1.0
  O  O42  1  0.295  0.295  0.503  1.0
  O  O43  1  0.031  0.591  0.916  1.0
  O  O44  1  0.403  0.840  0.560  1.0
  O  O45  1  0.591  0.031  0.916  1.0
  O  O46  1  0.969  0.409  0.084  1.0
  O  O47  1  0.599  0.599  0.766  1.0
  O  O48  1  0.999  0.432  0.725  1.0
  O  O49  1  0.704  0.141  0.660  1.0
  F  F50  1  0.426  0.426  0.982  1.0
  F  F51  1  0.574  0.574  0.018  1.0
  F  F52  1  0.875  0.875  0.115  1.0
  F  F53  1  0.125  0.125  0.885  1.0
[/CIF]
.
The material described by Ba3Ce2(CO3)5F2 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(10), two equivalent O(1), four equivalent O(8), one F(1), and two equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(6), two equivalent O(7), and three equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded to four equivalent O(6), four equivalent O(7), and four equivalent O(9) atoms to form edge-sharing BaO12 cuboctahedra. In the fourth Ba site, Ba(4) is bonded to two equivalent O(3), four equivalent O(4), two equivalent F(2), and four equivalent F(1) atoms to form edge-sharing BaO6F6 cuboctahedra. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), two equivalent O(8), and one F(1) atom. In the second Ce site, Ce(2) is bonded in a 10-coordinate geometry to one O(9), two equivalent O(1), two equivalent O(10), two equivalent O(4), two equivalent O(7), and one F(2) atom. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(10) and two equivalent O(4) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(9) and two equivalent O(6) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(8) atoms. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(7) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ce(2), and one C(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Ce(1), and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ce(1), and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(4), one Ce(1), one Ce(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Ba(2) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ce(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ce(2), and one C(5) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ce(1), and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Ba(3), one Ce(2), and one C(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ce(2), and one C(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), two equivalent Ba(4), and one Ce(1) atom to form a mixture of distorted edge and corner-sharing FBa3Ce tetrahedra. In the second F site, F(2) is bonded to one Ba(4), two equivalent Ba(1), and one Ce(2) atom to form a mixture of distorted edge and corner-sharing FBa3Ce tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ce2C5O15F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.117
_cell_length_b   11.117
_cell_length_c   13.404
_cell_angle_alpha   85.451
_cell_angle_beta   85.451
_cell_angle_gamma   26.776
_symmetry_Int_Tables_number   1
_cell_volume   743.814
_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  0.686  0.686  0.905  1.0
  Ba  Ba1  1  0.808  0.808  0.600  1.0
  Ba  Ba2  1  0.500  0.500  0.500  1.0
  Ba  Ba3  1  0.192  0.192  0.400  1.0
  Ba  Ba4  1  0.314  0.314  0.095  1.0
  Ba  Ba5  1  0.000  0.000  0.000  1.0
  Ce  Ce6  1  0.400  0.400  0.815  1.0
  Ce  Ce7  1  0.600  0.600  0.185  1.0
  Ce  Ce8  1  0.894  0.894  0.288  1.0
  Ce  Ce9  1  0.106  0.106  0.712  1.0
  C  C10  1  0.541  0.541  0.800  1.0
  C  C11  1  0.952  0.952  0.647  1.0
  C  C12  1  0.754  0.754  0.275  1.0
  C  C13  1  0.459  0.459  0.200  1.0
  C  C14  1  0.840  0.840  0.902  1.0
  C  C15  1  0.160  0.160  0.098  1.0
  C  C16  1  0.650  0.650  0.541  1.0
  C  C17  1  0.246  0.246  0.725  1.0
  C  C18  1  0.350  0.350  0.459  1.0
  C  C19  1  0.048  0.048  0.353  1.0
  O  O20  1  0.001  0.568  0.275  1.0
  O  O21  1  0.694  0.694  0.280  1.0
  O  O22  1  0.102  0.102  0.132  1.0
  O  O23  1  0.730  0.294  0.814  1.0
  O  O24  1  0.898  0.898  0.868  1.0
  O  O25  1  0.705  0.705  0.497  1.0
  O  O26  1  0.296  0.859  0.340  1.0
  O  O27  1  0.432  0.999  0.725  1.0
  O  O28  1  0.840  0.403  0.560  1.0
  O  O29  1  0.270  0.706  0.186  1.0
  O  O30  1  0.568  0.001  0.275  1.0
  O  O31  1  0.306  0.306  0.720  1.0
  O  O32  1  0.409  0.969  0.084  1.0
  O  O33  1  0.990  0.990  0.385  1.0
  O  O34  1  0.706  0.270  0.186  1.0
  O  O35  1  0.597  0.160  0.440  1.0
  O  O36  1  0.401  0.401  0.234  1.0
  O  O37  1  0.859  0.296  0.340  1.0
  O  O38  1  0.160  0.597  0.440  1.0
  O  O39  1  0.294  0.730  0.814  1.0
  O  O40  1  0.010  0.010  0.615  1.0
  O  O41  1  0.141  0.704  0.660  1.0
  O  O42  1  0.295  0.295  0.503  1.0
  O  O43  1  0.031  0.591  0.916  1.0
  O  O44  1  0.403  0.840  0.560  1.0
  O  O45  1  0.591  0.031  0.916  1.0
  O  O46  1  0.969  0.409  0.084  1.0
  O  O47  1  0.599  0.599  0.766  1.0
  O  O48  1  0.999  0.432  0.725  1.0
  O  O49  1  0.704  0.141  0.660  1.0
  F  F50  1  0.426  0.426  0.982  1.0
  F  F51  1  0.574  0.574  0.018  1.0
  F  F52  1  0.875  0.875  0.115  1.0
  F  F53  1  0.125  0.125  0.885  1.0
[/CIF]
.