The material structure described by Li2CoOF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. Co(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Co(1)O2F4 octahedra. O(1) is bonded to one Li(2), one Li(3), and two equivalent Co(1) atoms to form distorted corner-sharing OLi2Co2 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Co(1) atom. is represented by the CIF card [CIF]
data_Li2CoOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   5.954
_cell_length_c   5.870
_cell_angle_alpha   61.252
_cell_angle_beta   89.995
_cell_angle_gamma   119.369
_symmetry_Int_Tables_number   1
_cell_volume   148.340
_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
  Co  Co0  1  0.500  0.000  0.500  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  F  F2  1  0.741  0.982  0.769  1.0
  F  F3  1  0.259  0.018  0.231  1.0
  F  F4  1  0.751  0.528  0.737  1.0
  F  F5  1  0.277  0.528  0.737  1.0
  F  F6  1  0.723  0.472  0.263  1.0
  F  F7  1  0.249  0.472  0.263  1.0
  Li  Li8  1  0.500  0.500  0.000  1.0
  Li  Li9  1  0.500  0.500  0.500  1.0
  Li  Li10  1  0.118  0.736  0.108  1.0
  Li  Li11  1  0.882  0.264  0.892  1.0
  O  O12  1  0.750  0.000  0.312  1.0
  O  O13  1  0.250  1.000  0.688  1.0
[/CIF]
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The material structure described by Li2CoOF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Co(1)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. Co(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Co(1)O2F4 octahedra. O(1) is bonded to one Li(2), one Li(3), and two equivalent Co(1) atoms to form distorted corner-sharing OLi2Co2 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Co(1) atom. is represented by the CIF card [CIF]
data_Li2CoOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   5.954
_cell_length_c   5.870
_cell_angle_alpha   61.252
_cell_angle_beta   89.995
_cell_angle_gamma   119.369
_symmetry_Int_Tables_number   1
_cell_volume   148.340
_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
  Co  Co0  1  0.500  0.000  0.500  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  F  F2  1  0.741  0.982  0.769  1.0
  F  F3  1  0.259  0.018  0.231  1.0
  F  F4  1  0.751  0.528  0.737  1.0
  F  F5  1  0.277  0.528  0.737  1.0
  F  F6  1  0.723  0.472  0.263  1.0
  F  F7  1  0.249  0.472  0.263  1.0
  Li  Li8  1  0.500  0.500  0.000  1.0
  Li  Li9  1  0.500  0.500  0.500  1.0
  Li  Li10  1  0.118  0.736  0.108  1.0
  Li  Li11  1  0.882  0.264  0.892  1.0
  O  O12  1  0.750  0.000  0.312  1.0
  O  O13  1  0.250  1.000  0.688  1.0
[/CIF]
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