The material described by RbCaCO3F crystallizes in the hexagonal P-62m space group. Rb(1) is bonded in a 11-coordinate geometry to four equivalent O(1), four equivalent O(2), and three equivalent F(1) atoms. Ca(1) is bonded to one O(1), four equivalent O(2), and two equivalent F(1) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Ca(1), and one C(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Rb(1), two equivalent Ca(1), and one C(1) atom. F(1) is bonded in a distorted linear geometry to three equivalent Rb(1) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_RbCaCO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.170
_cell_length_b   9.170
_cell_length_c   4.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   323.440
_cell_formula_units_Z   3
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
  Rb  Rb0  1  0.000  0.718  0.000  1.0
  Rb  Rb1  1  0.282  0.282  0.000  1.0
  Rb  Rb2  1  0.718  0.000  0.000  1.0
  Ca  Ca3  1  0.612  0.612  0.500  1.0
  Ca  Ca4  1  0.388  0.000  0.500  1.0
  Ca  Ca5  1  0.000  0.388  0.500  1.0
  C  C6  1  0.333  0.667  0.500  1.0
  C  C7  1  0.000  0.000  0.500  1.0
  C  C8  1  0.667  0.333  0.500  1.0
  O  O9  1  0.860  0.860  0.500  1.0
  O  O10  1  0.140  0.000  0.500  1.0
  O  O11  1  0.000  0.140  0.500  1.0
  O  O12  1  0.485  0.795  0.500  1.0
  O  O13  1  0.205  0.690  0.500  1.0
  O  O14  1  0.310  0.515  0.500  1.0
  O  O15  1  0.690  0.205  0.500  1.0
  O  O16  1  0.515  0.310  0.500  1.0
  O  O17  1  0.795  0.485  0.500  1.0
  F  F18  1  0.614  0.614  0.000  1.0
  F  F19  1  0.386  0.000  0.000  1.0
  F  F20  1  0.000  0.386  0.000  1.0
[/CIF]
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The material described by RbCaCO3F crystallizes in the hexagonal P-62m space group. Rb(1) is bonded in a 11-coordinate geometry to four equivalent O(1), four equivalent O(2), and three equivalent F(1) atoms. Ca(1) is bonded to one O(1), four equivalent O(2), and two equivalent F(1) atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Ca(1), and one C(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Rb(1), two equivalent Ca(1), and one C(1) atom. F(1) is bonded in a distorted linear geometry to three equivalent Rb(1) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_RbCaCO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.170
_cell_length_b   9.170
_cell_length_c   4.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   323.440
_cell_formula_units_Z   3
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
  Rb  Rb0  1  0.000  0.718  0.000  1.0
  Rb  Rb1  1  0.282  0.282  0.000  1.0
  Rb  Rb2  1  0.718  0.000  0.000  1.0
  Ca  Ca3  1  0.612  0.612  0.500  1.0
  Ca  Ca4  1  0.388  0.000  0.500  1.0
  Ca  Ca5  1  0.000  0.388  0.500  1.0
  C  C6  1  0.333  0.667  0.500  1.0
  C  C7  1  0.000  0.000  0.500  1.0
  C  C8  1  0.667  0.333  0.500  1.0
  O  O9  1  0.860  0.860  0.500  1.0
  O  O10  1  0.140  0.000  0.500  1.0
  O  O11  1  0.000  0.140  0.500  1.0
  O  O12  1  0.485  0.795  0.500  1.0
  O  O13  1  0.205  0.690  0.500  1.0
  O  O14  1  0.310  0.515  0.500  1.0
  O  O15  1  0.690  0.205  0.500  1.0
  O  O16  1  0.515  0.310  0.500  1.0
  O  O17  1  0.795  0.485  0.500  1.0
  F  F18  1  0.614  0.614  0.000  1.0
  F  F19  1  0.386  0.000  0.000  1.0
  F  F20  1  0.000  0.386  0.000  1.0
[/CIF]
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