The crystal structure described by BaCuCO3F2 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and six equivalent F(1) atoms to form a mixture of face and edge-sharing BaO6F6 cuboctahedra. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(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 Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Cu(1), and one C(1) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_BaCuCO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.979
_cell_length_b   8.614
_cell_length_c   9.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.347
_cell_formula_units_Z   4
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  0.727  0.750  0.500  1.0
  Ba  Ba1  1  0.273  0.250  0.000  1.0
  Ba  Ba2  1  0.273  0.250  0.500  1.0
  Ba  Ba3  1  0.727  0.750  0.000  1.0
  Cu  Cu4  1  0.245  0.913  0.250  1.0
  Cu  Cu5  1  0.755  0.413  0.250  1.0
  Cu  Cu6  1  0.245  0.587  0.750  1.0
  Cu  Cu7  1  0.755  0.087  0.750  1.0
  C  C8  1  0.208  0.917  0.750  1.0
  C  C9  1  0.208  0.583  0.250  1.0
  C  C10  1  0.792  0.417  0.750  1.0
  C  C11  1  0.792  0.083  0.250  1.0
  O  O12  1  0.380  0.803  0.750  1.0
  O  O13  1  0.288  0.057  0.750  1.0
  O  O14  1  0.950  0.884  0.750  1.0
  O  O15  1  0.380  0.697  0.250  1.0
  O  O16  1  0.050  0.116  0.250  1.0
  O  O17  1  0.620  0.303  0.750  1.0
  O  O18  1  0.050  0.384  0.750  1.0
  O  O19  1  0.712  0.557  0.750  1.0
  O  O20  1  0.950  0.616  0.250  1.0
  O  O21  1  0.288  0.443  0.250  1.0
  O  O22  1  0.620  0.197  0.250  1.0
  O  O23  1  0.712  0.943  0.250  1.0
  F  F24  1  0.241  0.915  0.450  1.0
  F  F25  1  0.759  0.085  0.950  1.0
  F  F26  1  0.241  0.585  0.950  1.0
  F  F27  1  0.241  0.585  0.550  1.0
  F  F28  1  0.241  0.915  0.050  1.0
  F  F29  1  0.759  0.085  0.550  1.0
  F  F30  1  0.759  0.415  0.050  1.0
  F  F31  1  0.759  0.415  0.450  1.0
[/CIF]
.
The crystal structure described by BaCuCO3F2 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and six equivalent F(1) atoms to form a mixture of face and edge-sharing BaO6F6 cuboctahedra. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(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 Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Cu(1), and one C(1) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_BaCuCO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.979
_cell_length_b   8.614
_cell_length_c   9.777
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.347
_cell_formula_units_Z   4
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  0.727  0.750  0.500  1.0
  Ba  Ba1  1  0.273  0.250  0.000  1.0
  Ba  Ba2  1  0.273  0.250  0.500  1.0
  Ba  Ba3  1  0.727  0.750  0.000  1.0
  Cu  Cu4  1  0.245  0.913  0.250  1.0
  Cu  Cu5  1  0.755  0.413  0.250  1.0
  Cu  Cu6  1  0.245  0.587  0.750  1.0
  Cu  Cu7  1  0.755  0.087  0.750  1.0
  C  C8  1  0.208  0.917  0.750  1.0
  C  C9  1  0.208  0.583  0.250  1.0
  C  C10  1  0.792  0.417  0.750  1.0
  C  C11  1  0.792  0.083  0.250  1.0
  O  O12  1  0.380  0.803  0.750  1.0
  O  O13  1  0.288  0.057  0.750  1.0
  O  O14  1  0.950  0.884  0.750  1.0
  O  O15  1  0.380  0.697  0.250  1.0
  O  O16  1  0.050  0.116  0.250  1.0
  O  O17  1  0.620  0.303  0.750  1.0
  O  O18  1  0.050  0.384  0.750  1.0
  O  O19  1  0.712  0.557  0.750  1.0
  O  O20  1  0.950  0.616  0.250  1.0
  O  O21  1  0.288  0.443  0.250  1.0
  O  O22  1  0.620  0.197  0.250  1.0
  O  O23  1  0.712  0.943  0.250  1.0
  F  F24  1  0.241  0.915  0.450  1.0
  F  F25  1  0.759  0.085  0.950  1.0
  F  F26  1  0.241  0.585  0.950  1.0
  F  F27  1  0.241  0.585  0.550  1.0
  F  F28  1  0.241  0.915  0.050  1.0
  F  F29  1  0.759  0.085  0.550  1.0
  F  F30  1  0.759  0.415  0.050  1.0
  F  F31  1  0.759  0.415  0.450  1.0
[/CIF]
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