The crystal structure described by LiBC2(O2F)2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent B(1)O2F2 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. B(1) is bonded to two equivalent O(2) and two equivalent F(1) atoms to form BO2F2 tetrahedra that share corners with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one B(1) and one C(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one B(1) atom. is represented by the CIF file [CIF]
data_LiBC2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.526
_cell_length_b   6.475
_cell_length_c   6.637
_cell_angle_alpha   90.000
_cell_angle_beta   119.446
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.227
_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
  Li  Li0  1  0.033  0.250  0.067  1.0
  Li  Li1  1  0.967  0.750  0.933  1.0
  B  B2  1  0.601  0.250  0.203  1.0
  B  B3  1  0.399  0.750  0.797  1.0
  C  C4  1  0.790  0.132  0.580  1.0
  C  C5  1  0.210  0.868  0.420  1.0
  C  C6  1  0.790  0.368  0.580  1.0
  C  C7  1  0.210  0.632  0.420  1.0
  O  O8  1  0.880  0.030  0.760  1.0
  O  O9  1  0.120  0.970  0.240  1.0
  O  O10  1  0.880  0.470  0.760  1.0
  O  O11  1  0.120  0.530  0.240  1.0
  O  O12  1  0.683  0.065  0.366  1.0
  O  O13  1  0.317  0.935  0.634  1.0
  O  O14  1  0.683  0.435  0.366  1.0
  O  O15  1  0.317  0.565  0.634  1.0
  F  F16  1  0.711  0.250  0.069  1.0
  F  F17  1  0.643  0.750  0.931  1.0
  F  F18  1  0.289  0.750  0.931  1.0
  F  F19  1  0.357  0.250  0.069  1.0
[/CIF]
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The crystal structure described by LiBC2(O2F)2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent B(1)O2F2 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. B(1) is bonded to two equivalent O(2) and two equivalent F(1) atoms to form BO2F2 tetrahedra that share corners with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one B(1) and one C(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one B(1) atom. is represented by the CIF file [CIF]
data_LiBC2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.526
_cell_length_b   6.475
_cell_length_c   6.637
_cell_angle_alpha   90.000
_cell_angle_beta   119.446
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.227
_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
  Li  Li0  1  0.033  0.250  0.067  1.0
  Li  Li1  1  0.967  0.750  0.933  1.0
  B  B2  1  0.601  0.250  0.203  1.0
  B  B3  1  0.399  0.750  0.797  1.0
  C  C4  1  0.790  0.132  0.580  1.0
  C  C5  1  0.210  0.868  0.420  1.0
  C  C6  1  0.790  0.368  0.580  1.0
  C  C7  1  0.210  0.632  0.420  1.0
  O  O8  1  0.880  0.030  0.760  1.0
  O  O9  1  0.120  0.970  0.240  1.0
  O  O10  1  0.880  0.470  0.760  1.0
  O  O11  1  0.120  0.530  0.240  1.0
  O  O12  1  0.683  0.065  0.366  1.0
  O  O13  1  0.317  0.935  0.634  1.0
  O  O14  1  0.683  0.435  0.366  1.0
  O  O15  1  0.317  0.565  0.634  1.0
  F  F16  1  0.711  0.250  0.069  1.0
  F  F17  1  0.643  0.750  0.931  1.0
  F  F18  1  0.289  0.750  0.931  1.0
  F  F19  1  0.357  0.250  0.069  1.0
[/CIF]
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