The crystal structure described by BaZn(CO3)F2 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded to six equivalent O(1) and six equivalent F(1) atoms to form BaO6F6 cuboctahedra that share edges with six equivalent Ba(1)O6F6 cuboctahedra, edges with six equivalent Zn(1)O3F2 trigonal bipyramids, and faces with two equivalent Ba(1)O6F6 cuboctahedra. Zn(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form ZnO3F2 trigonal bipyramids that share edges with six equivalent Ba(1)O6F6 cuboctahedra. C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Zn(1), and one C(1) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaZnCO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.920
_cell_length_b   4.920
_cell_length_c   10.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   212.448
_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  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Zn  Zn2  1  0.667  0.333  0.750  1.0
  Zn  Zn3  1  0.333  0.667  0.250  1.0
  C  C4  1  0.333  0.667  0.750  1.0
  C  C5  1  0.667  0.333  0.250  1.0
  O  O6  1  0.897  0.621  0.250  1.0
  O  O7  1  0.276  0.897  0.750  1.0
  O  O8  1  0.724  0.103  0.250  1.0
  O  O9  1  0.103  0.379  0.750  1.0
  O  O10  1  0.379  0.276  0.250  1.0
  O  O11  1  0.621  0.724  0.750  1.0
  F  F12  1  0.333  0.667  0.452  1.0
  F  F13  1  0.667  0.333  0.952  1.0
  F  F14  1  0.333  0.667  0.048  1.0
  F  F15  1  0.667  0.333  0.548  1.0
[/CIF]
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The crystal structure described by BaZn(CO3)F2 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded to six equivalent O(1) and six equivalent F(1) atoms to form BaO6F6 cuboctahedra that share edges with six equivalent Ba(1)O6F6 cuboctahedra, edges with six equivalent Zn(1)O3F2 trigonal bipyramids, and faces with two equivalent Ba(1)O6F6 cuboctahedra. Zn(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form ZnO3F2 trigonal bipyramids that share edges with six equivalent Ba(1)O6F6 cuboctahedra. C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Zn(1), and one C(1) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaZnCO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.920
_cell_length_b   4.920
_cell_length_c   10.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   212.448
_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  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Zn  Zn2  1  0.667  0.333  0.750  1.0
  Zn  Zn3  1  0.333  0.667  0.250  1.0
  C  C4  1  0.333  0.667  0.750  1.0
  C  C5  1  0.667  0.333  0.250  1.0
  O  O6  1  0.897  0.621  0.250  1.0
  O  O7  1  0.276  0.897  0.750  1.0
  O  O8  1  0.724  0.103  0.250  1.0
  O  O9  1  0.103  0.379  0.750  1.0
  O  O10  1  0.379  0.276  0.250  1.0
  O  O11  1  0.621  0.724  0.750  1.0
  F  F12  1  0.333  0.667  0.452  1.0
  F  F13  1  0.667  0.333  0.952  1.0
  F  F14  1  0.333  0.667  0.048  1.0
  F  F15  1  0.667  0.333  0.548  1.0
[/CIF]
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