The material described by LiCo5O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(3), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share corners with three equivalent Co(4)O2F2 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, edges with two equivalent Co(3)O2F4 octahedra, and edges with four equivalent Co(1)O3F3 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form CoO3F3 octahedra that share corners with three equivalent Co(4)O2F2 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(1)O3F3 octahedra. In the second Co site, Co(2) is bonded to one O(2), one F(3), and two equivalent F(2) atoms to form CoOF3 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Co(3)O2F4 octahedra, and corners with six equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the third Co site, Co(3) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with three equivalent Co(4)O2F2 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Co(1)O3F3 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(3), and two equivalent F(1) atoms to form CoO2F2 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Co(3)O2F4 octahedra, and corners with six equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Co(3), one Co(4), and two equivalent Co(1) atoms to form distorted OCo4 tetrahedra that share corners with three equivalent O(2)Co4 tetrahedra,  a cornercorner with one O(3)LiCo3 trigonal pyramid, and  an edgeedge with one O(3)LiCo3 trigonal pyramid. In the second O site, O(2) is bonded to one Co(2), one Co(3), and two equivalent Co(1) atoms to form OCo4 tetrahedra that share corners with three equivalent O(1)Co4 tetrahedra and corners with two equivalent O(3)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Co(4), and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Co(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one Co(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_LiCo5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.116
_cell_length_b   6.116
_cell_length_c   6.109
_cell_angle_alpha   60.790
_cell_angle_beta   60.790
_cell_angle_gamma   59.340
_symmetry_Int_Tables_number   1
_cell_volume   162.622
_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  0.615  0.615  0.133  1.0
  Co  Co1  1  0.609  0.136  0.615  1.0
  Co  Co2  1  0.976  0.976  0.059  1.0
  Co  Co3  1  0.624  0.624  0.622  1.0
  Co  Co4  1  0.282  0.282  0.208  1.0
  Co  Co5  1  0.136  0.609  0.615  1.0
  O  O6  1  0.399  0.399  0.821  1.0
  O  O7  1  0.850  0.850  0.437  1.0
  O  O8  1  0.389  0.389  0.372  1.0
  F  F9  1  0.871  0.390  0.355  1.0
  F  F10  1  0.868  0.378  0.888  1.0
  F  F11  1  0.378  0.868  0.888  1.0
  F  F12  1  0.863  0.863  0.882  1.0
  F  F13  1  0.390  0.871  0.355  1.0
[/CIF]
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The material described by LiCo5O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(3), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share corners with three equivalent Co(4)O2F2 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, edges with two equivalent Co(3)O2F4 octahedra, and edges with four equivalent Co(1)O3F3 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form CoO3F3 octahedra that share corners with three equivalent Co(4)O2F2 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(1)O3F3 octahedra. In the second Co site, Co(2) is bonded to one O(2), one F(3), and two equivalent F(2) atoms to form CoOF3 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Co(3)O2F4 octahedra, and corners with six equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the third Co site, Co(3) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with three equivalent Co(4)O2F2 tetrahedra, corners with three equivalent Co(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Co(1)O3F3 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(3), and two equivalent F(1) atoms to form CoO2F2 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Co(3)O2F4 octahedra, and corners with six equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Co(3), one Co(4), and two equivalent Co(1) atoms to form distorted OCo4 tetrahedra that share corners with three equivalent O(2)Co4 tetrahedra,  a cornercorner with one O(3)LiCo3 trigonal pyramid, and  an edgeedge with one O(3)LiCo3 trigonal pyramid. In the second O site, O(2) is bonded to one Co(2), one Co(3), and two equivalent Co(1) atoms to form OCo4 tetrahedra that share corners with three equivalent O(1)Co4 tetrahedra and corners with two equivalent O(3)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Co(4), and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Co(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one Co(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_LiCo5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.116
_cell_length_b   6.116
_cell_length_c   6.109
_cell_angle_alpha   60.790
_cell_angle_beta   60.790
_cell_angle_gamma   59.340
_symmetry_Int_Tables_number   1
_cell_volume   162.622
_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  0.615  0.615  0.133  1.0
  Co  Co1  1  0.609  0.136  0.615  1.0
  Co  Co2  1  0.976  0.976  0.059  1.0
  Co  Co3  1  0.624  0.624  0.622  1.0
  Co  Co4  1  0.282  0.282  0.208  1.0
  Co  Co5  1  0.136  0.609  0.615  1.0
  O  O6  1  0.399  0.399  0.821  1.0
  O  O7  1  0.850  0.850  0.437  1.0
  O  O8  1  0.389  0.389  0.372  1.0
  F  F9  1  0.871  0.390  0.355  1.0
  F  F10  1  0.868  0.378  0.888  1.0
  F  F11  1  0.378  0.868  0.888  1.0
  F  F12  1  0.863  0.863  0.882  1.0
  F  F13  1  0.390  0.871  0.355  1.0
[/CIF]
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