The material structure described by Ca2CO3F2 crystallizes in the orthorhombic Pbcn space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), and four equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(1) atom. F(1) is bonded to four equivalent Ca(1) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. is represented by the CIF card [CIF]
data_Ca2CO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.709
_cell_length_b   7.548
_cell_length_c   7.738
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   391.806
_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
  Ca  Ca0  1  0.539  0.337  0.173  1.0
  Ca  Ca1  1  0.039  0.163  0.327  1.0
  Ca  Ca2  1  0.961  0.337  0.827  1.0
  Ca  Ca3  1  0.461  0.163  0.673  1.0
  Ca  Ca4  1  0.461  0.663  0.827  1.0
  Ca  Ca5  1  0.961  0.837  0.673  1.0
  Ca  Ca6  1  0.039  0.663  0.173  1.0
  Ca  Ca7  1  0.539  0.837  0.327  1.0
  C  C8  1  0.750  0.467  0.500  1.0
  C  C9  1  0.250  0.033  0.000  1.0
  C  C10  1  0.250  0.533  0.500  1.0
  C  C11  1  0.750  0.967  0.000  1.0
  O  O12  1  0.327  0.449  0.630  1.0
  O  O13  1  0.173  0.449  0.370  1.0
  O  O14  1  0.827  0.051  0.870  1.0
  O  O15  1  0.673  0.551  0.370  1.0
  O  O16  1  0.327  0.949  0.870  1.0
  O  O17  1  0.827  0.551  0.630  1.0
  O  O18  1  0.173  0.949  0.130  1.0
  O  O19  1  0.250  0.206  0.000  1.0
  O  O20  1  0.750  0.794  0.000  1.0
  O  O21  1  0.250  0.706  0.500  1.0
  O  O22  1  0.750  0.294  0.500  1.0
  O  O23  1  0.673  0.051  0.130  1.0
  F  F24  1  0.897  0.379  0.121  1.0
  F  F25  1  0.397  0.121  0.379  1.0
  F  F26  1  0.603  0.379  0.879  1.0
  F  F27  1  0.103  0.121  0.621  1.0
  F  F28  1  0.897  0.879  0.379  1.0
  F  F29  1  0.397  0.621  0.121  1.0
  F  F30  1  0.603  0.879  0.621  1.0
  F  F31  1  0.103  0.621  0.879  1.0
[/CIF]
.
The material structure described by Ca2CO3F2 crystallizes in the orthorhombic Pbcn space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), and four equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(1) atom. F(1) is bonded to four equivalent Ca(1) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. is represented by the CIF card [CIF]
data_Ca2CO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.709
_cell_length_b   7.548
_cell_length_c   7.738
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   391.806
_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
  Ca  Ca0  1  0.539  0.337  0.173  1.0
  Ca  Ca1  1  0.039  0.163  0.327  1.0
  Ca  Ca2  1  0.961  0.337  0.827  1.0
  Ca  Ca3  1  0.461  0.163  0.673  1.0
  Ca  Ca4  1  0.461  0.663  0.827  1.0
  Ca  Ca5  1  0.961  0.837  0.673  1.0
  Ca  Ca6  1  0.039  0.663  0.173  1.0
  Ca  Ca7  1  0.539  0.837  0.327  1.0
  C  C8  1  0.750  0.467  0.500  1.0
  C  C9  1  0.250  0.033  0.000  1.0
  C  C10  1  0.250  0.533  0.500  1.0
  C  C11  1  0.750  0.967  0.000  1.0
  O  O12  1  0.327  0.449  0.630  1.0
  O  O13  1  0.173  0.449  0.370  1.0
  O  O14  1  0.827  0.051  0.870  1.0
  O  O15  1  0.673  0.551  0.370  1.0
  O  O16  1  0.327  0.949  0.870  1.0
  O  O17  1  0.827  0.551  0.630  1.0
  O  O18  1  0.173  0.949  0.130  1.0
  O  O19  1  0.250  0.206  0.000  1.0
  O  O20  1  0.750  0.794  0.000  1.0
  O  O21  1  0.250  0.706  0.500  1.0
  O  O22  1  0.750  0.294  0.500  1.0
  O  O23  1  0.673  0.051  0.130  1.0
  F  F24  1  0.897  0.379  0.121  1.0
  F  F25  1  0.397  0.121  0.379  1.0
  F  F26  1  0.603  0.379  0.879  1.0
  F  F27  1  0.103  0.121  0.621  1.0
  F  F28  1  0.897  0.879  0.379  1.0
  F  F29  1  0.397  0.621  0.121  1.0
  F  F30  1  0.603  0.879  0.621  1.0
  F  F31  1  0.103  0.621  0.879  1.0
[/CIF]
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