The material structure described by LaFCO3 crystallizes in the hexagonal P-62m space group. La(1) is bonded in a 11-coordinate geometry to two equivalent O(2), six equivalent O(1), one F(1), and two equivalent F(2) 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 single-bond geometry to three equivalent La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.293
_cell_length_b   7.293
_cell_length_c   4.974
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   229.129
_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
  La  La0  1  0.672  0.672  0.000  1.0
  La  La1  1  0.328  0.000  0.000  1.0
  La  La2  1  0.000  0.328  0.000  1.0
  C  C3  1  0.600  0.000  0.500  1.0
  C  C4  1  0.000  0.600  0.500  1.0
  C  C5  1  0.400  0.400  0.500  1.0
  O  O6  1  0.000  0.684  0.271  1.0
  O  O7  1  0.316  0.316  0.729  1.0
  O  O8  1  0.684  0.000  0.271  1.0
  O  O9  1  0.420  0.000  0.500  1.0
  O  O10  1  0.000  0.684  0.729  1.0
  O  O11  1  0.684  0.000  0.729  1.0
  O  O12  1  0.316  0.316  0.271  1.0
  O  O13  1  0.580  0.580  0.500  1.0
  O  O14  1  0.000  0.420  0.500  1.0
  F  F15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.667  0.333  0.000  1.0
  F  F17  1  0.333  0.667  0.000  1.0
[/CIF]
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The material structure described by LaFCO3 crystallizes in the hexagonal P-62m space group. La(1) is bonded in a 11-coordinate geometry to two equivalent O(2), six equivalent O(1), one F(1), and two equivalent F(2) 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 single-bond geometry to three equivalent La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to three equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.293
_cell_length_b   7.293
_cell_length_c   4.974
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   229.129
_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
  La  La0  1  0.672  0.672  0.000  1.0
  La  La1  1  0.328  0.000  0.000  1.0
  La  La2  1  0.000  0.328  0.000  1.0
  C  C3  1  0.600  0.000  0.500  1.0
  C  C4  1  0.000  0.600  0.500  1.0
  C  C5  1  0.400  0.400  0.500  1.0
  O  O6  1  0.000  0.684  0.271  1.0
  O  O7  1  0.316  0.316  0.729  1.0
  O  O8  1  0.684  0.000  0.271  1.0
  O  O9  1  0.420  0.000  0.500  1.0
  O  O10  1  0.000  0.684  0.729  1.0
  O  O11  1  0.684  0.000  0.729  1.0
  O  O12  1  0.316  0.316  0.271  1.0
  O  O13  1  0.580  0.580  0.500  1.0
  O  O14  1  0.000  0.420  0.500  1.0
  F  F15  1  0.000  0.000  0.000  1.0
  F  F16  1  0.667  0.333  0.000  1.0
  F  F17  1  0.333  0.667  0.000  1.0
[/CIF]
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