The compound described by LiCo7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(3) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Co(7)O3F tetrahedra, corners with three equivalent Co(5)O4 tetrahedra, and corners with six equivalent Li(1)OF3 tetrahedra. There are seven inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and three equivalent O(5) atoms to form corner-sharing CoO4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1) and three equivalent O(6) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(7)O3F tetrahedra, corners with three equivalent Co(4)O4 tetrahedra, and corners with six equivalent Co(2)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(4) and three equivalent O(7) atoms to form corner-sharing CoO4 tetrahedra. In the fourth Co site, Co(4) is bonded to one O(6) and three equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. In the fifth Co site, Co(5) is bonded to one O(7) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and corners with six equivalent Co(5)O4 tetrahedra. In the sixth Co site, Co(6) is bonded to one O(5) and three equivalent O(4) atoms to form corner-sharing CoO4 tetrahedra. In the seventh Co site, Co(7) is bonded to three equivalent O(1) and one F(1) atom to form CoO3F tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and corners with six equivalent Co(7)O3F tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Co(2) and three equivalent Co(7) atoms to form OCo4 tetrahedra that share corners with three equivalent O(6)Co4 tetrahedra, corners with three equivalent F(1)Li3Co tetrahedra, and corners with six equivalent O(1)Co4 tetrahedra. In the second O site, O(2) is bonded to one Co(1) and three equivalent Co(4) atoms to form corner-sharing OCo4 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(5) atoms to form OLiCo3 tetrahedra that share corners with three equivalent O(7)Co4 tetrahedra, corners with three equivalent F(1)Li3Co tetrahedra, and corners with six equivalent O(3)LiCo3 tetrahedra. In the fourth O site, O(4) is bonded to one Co(3) and three equivalent Co(6) atoms to form corner-sharing OCo4 tetrahedra. In the fifth O site, O(5) is bonded to one Co(6) and three equivalent Co(1) atoms to form corner-sharing OCo4 tetrahedra. In the sixth O site, O(6) is bonded to one Co(4) and three equivalent Co(2) atoms to form corner-sharing OCo4 tetrahedra. In the seventh O site, O(7) is bonded to one Co(5) and three equivalent Co(3) atoms to form OCo4 tetrahedra that share corners with three equivalent O(4)Co4 tetrahedra, corners with three equivalent O(3)LiCo3 tetrahedra, and corners with six equivalent O(7)Co4 tetrahedra. F(1) is bonded to three equivalent Li(1) and one Co(7) atom to form FLi3Co tetrahedra that share corners with three equivalent O(1)Co4 tetrahedra, corners with three equivalent O(3)LiCo3 tetrahedra, and corners with six equivalent F(1)Li3Co tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo7O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.290
_cell_length_b   3.290
_cell_length_c   20.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   195.697
_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
  Li  Li0  1  0.333  0.667  0.841  1.0
  Co  Co1  1  0.333  0.667  0.346  1.0
  Co  Co2  1  0.333  0.667  0.096  1.0
  Co  Co3  1  0.333  0.667  0.597  1.0
  Co  Co4  1  0.667  0.333  0.221  1.0
  Co  Co5  1  0.667  0.333  0.722  1.0
  Co  Co6  1  0.667  0.333  0.471  1.0
  Co  Co7  1  0.667  0.333  0.972  1.0
  O  O8  1  0.333  0.667  0.999  1.0
  O  O9  1  0.333  0.667  0.249  1.0
  O  O10  1  0.333  0.667  0.751  1.0
  O  O11  1  0.333  0.667  0.500  1.0
  O  O12  1  0.667  0.333  0.374  1.0
  O  O13  1  0.667  0.333  0.123  1.0
  O  O14  1  0.667  0.333  0.624  1.0
  F  F15  1  0.667  0.333  0.876  1.0
[/CIF]
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The compound described by LiCo7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(3) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Co(7)O3F tetrahedra, corners with three equivalent Co(5)O4 tetrahedra, and corners with six equivalent Li(1)OF3 tetrahedra. There are seven inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and three equivalent O(5) atoms to form corner-sharing CoO4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1) and three equivalent O(6) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(7)O3F tetrahedra, corners with three equivalent Co(4)O4 tetrahedra, and corners with six equivalent Co(2)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(4) and three equivalent O(7) atoms to form corner-sharing CoO4 tetrahedra. In the fourth Co site, Co(4) is bonded to one O(6) and three equivalent O(2) atoms to form corner-sharing CoO4 tetrahedra. In the fifth Co site, Co(5) is bonded to one O(7) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and corners with six equivalent Co(5)O4 tetrahedra. In the sixth Co site, Co(6) is bonded to one O(5) and three equivalent O(4) atoms to form corner-sharing CoO4 tetrahedra. In the seventh Co site, Co(7) is bonded to three equivalent O(1) and one F(1) atom to form CoO3F tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and corners with six equivalent Co(7)O3F tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Co(2) and three equivalent Co(7) atoms to form OCo4 tetrahedra that share corners with three equivalent O(6)Co4 tetrahedra, corners with three equivalent F(1)Li3Co tetrahedra, and corners with six equivalent O(1)Co4 tetrahedra. In the second O site, O(2) is bonded to one Co(1) and three equivalent Co(4) atoms to form corner-sharing OCo4 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(5) atoms to form OLiCo3 tetrahedra that share corners with three equivalent O(7)Co4 tetrahedra, corners with three equivalent F(1)Li3Co tetrahedra, and corners with six equivalent O(3)LiCo3 tetrahedra. In the fourth O site, O(4) is bonded to one Co(3) and three equivalent Co(6) atoms to form corner-sharing OCo4 tetrahedra. In the fifth O site, O(5) is bonded to one Co(6) and three equivalent Co(1) atoms to form corner-sharing OCo4 tetrahedra. In the sixth O site, O(6) is bonded to one Co(4) and three equivalent Co(2) atoms to form corner-sharing OCo4 tetrahedra. In the seventh O site, O(7) is bonded to one Co(5) and three equivalent Co(3) atoms to form OCo4 tetrahedra that share corners with three equivalent O(4)Co4 tetrahedra, corners with three equivalent O(3)LiCo3 tetrahedra, and corners with six equivalent O(7)Co4 tetrahedra. F(1) is bonded to three equivalent Li(1) and one Co(7) atom to form FLi3Co tetrahedra that share corners with three equivalent O(1)Co4 tetrahedra, corners with three equivalent O(3)LiCo3 tetrahedra, and corners with six equivalent F(1)Li3Co tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCo7O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.290
_cell_length_b   3.290
_cell_length_c   20.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   195.697
_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
  Li  Li0  1  0.333  0.667  0.841  1.0
  Co  Co1  1  0.333  0.667  0.346  1.0
  Co  Co2  1  0.333  0.667  0.096  1.0
  Co  Co3  1  0.333  0.667  0.597  1.0
  Co  Co4  1  0.667  0.333  0.221  1.0
  Co  Co5  1  0.667  0.333  0.722  1.0
  Co  Co6  1  0.667  0.333  0.471  1.0
  Co  Co7  1  0.667  0.333  0.972  1.0
  O  O8  1  0.333  0.667  0.999  1.0
  O  O9  1  0.333  0.667  0.249  1.0
  O  O10  1  0.333  0.667  0.751  1.0
  O  O11  1  0.333  0.667  0.500  1.0
  O  O12  1  0.667  0.333  0.374  1.0
  O  O13  1  0.667  0.333  0.123  1.0
  O  O14  1  0.667  0.333  0.624  1.0
  F  F15  1  0.667  0.333  0.876  1.0
[/CIF]
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