The material described by Li4Co(OF)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and three equivalent F(1) atoms to form distorted LiO2F3 trigonal bipyramids that share corners with two equivalent Li(1)O2F3 trigonal bipyramids, corners with five equivalent Li(2)O3F trigonal pyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(2)O3F trigonal pyramids. In the second Li site, Li(2) is bonded to three equivalent O(1) and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with five equivalent Li(1)O2F3 trigonal bipyramids, corners with two equivalent Li(2)O3F trigonal pyramids, edges with two equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(2)O3F trigonal pyramids. Co(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent F(1) atoms. O(1) is bonded to two equivalent Li(1), three equivalent Li(2), and one Co(1) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(1)Li5Co octahedra, corners with three equivalent F(1)Li4Co trigonal bipyramids, edges with three equivalent O(1)Li5Co octahedra, and edges with four equivalent F(1)Li4Co trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-36°. F(1) is bonded to one Li(2), three equivalent Li(1), and one Co(1) atom to form FLi4Co trigonal bipyramids that share corners with three equivalent O(1)Li5Co octahedra, corners with three equivalent F(1)Li4Co trigonal bipyramids, edges with four equivalent O(1)Li5Co octahedra, and edges with two equivalent F(1)Li4Co trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Co(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.711
_cell_length_b   5.206
_cell_length_c   5.586
_cell_angle_alpha   73.875
_cell_angle_beta   70.603
_cell_angle_gamma   69.122
_symmetry_Int_Tables_number   1
_cell_volume   93.532
_cell_formula_units_Z   1
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
  Co  Co0  1  1.000  0.000  1.000  1.0
  F  F1  1  0.732  0.172  0.364  1.0
  F  F2  1  0.268  0.828  0.636  1.0
  Li  Li3  1  0.146  0.236  0.471  1.0
  Li  Li4  1  0.854  0.764  0.529  1.0
  Li  Li5  1  0.659  0.531  0.150  1.0
  Li  Li6  1  0.341  0.469  0.850  1.0
  O  O7  1  0.086  0.644  0.184  1.0
  O  O8  1  0.914  0.356  0.816  1.0
[/CIF]
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The material described by Li4Co(OF)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and three equivalent F(1) atoms to form distorted LiO2F3 trigonal bipyramids that share corners with two equivalent Li(1)O2F3 trigonal bipyramids, corners with five equivalent Li(2)O3F trigonal pyramids, edges with three equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(2)O3F trigonal pyramids. In the second Li site, Li(2) is bonded to three equivalent O(1) and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with five equivalent Li(1)O2F3 trigonal bipyramids, corners with two equivalent Li(2)O3F trigonal pyramids, edges with two equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(2)O3F trigonal pyramids. Co(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent F(1) atoms. O(1) is bonded to two equivalent Li(1), three equivalent Li(2), and one Co(1) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(1)Li5Co octahedra, corners with three equivalent F(1)Li4Co trigonal bipyramids, edges with three equivalent O(1)Li5Co octahedra, and edges with four equivalent F(1)Li4Co trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-36°. F(1) is bonded to one Li(2), three equivalent Li(1), and one Co(1) atom to form FLi4Co trigonal bipyramids that share corners with three equivalent O(1)Li5Co octahedra, corners with three equivalent F(1)Li4Co trigonal bipyramids, edges with four equivalent O(1)Li5Co octahedra, and edges with two equivalent F(1)Li4Co trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Co(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.711
_cell_length_b   5.206
_cell_length_c   5.586
_cell_angle_alpha   73.875
_cell_angle_beta   70.603
_cell_angle_gamma   69.122
_symmetry_Int_Tables_number   1
_cell_volume   93.532
_cell_formula_units_Z   1
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
  Co  Co0  1  1.000  0.000  1.000  1.0
  F  F1  1  0.732  0.172  0.364  1.0
  F  F2  1  0.268  0.828  0.636  1.0
  Li  Li3  1  0.146  0.236  0.471  1.0
  Li  Li4  1  0.854  0.764  0.529  1.0
  Li  Li5  1  0.659  0.531  0.150  1.0
  Li  Li6  1  0.341  0.469  0.850  1.0
  O  O7  1  0.086  0.644  0.184  1.0
  O  O8  1  0.914  0.356  0.816  1.0
[/CIF]
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