The crystal structure described by Li3Co3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), two equivalent F(4), and two equivalent F(5) atoms to form LiOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, and edges with four equivalent Co(2)OF5 octahedra. In the second Li site, Li(2) is bonded to one F(1), one F(2), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Li(1)OF5 octahedra, and corners with six equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the third Li site, Li(3) is bonded to one F(1), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Co(2)OF5 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(3), and two equivalent F(4) atoms to form CoOF3 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Li(1)OF5 octahedra, and corners with six equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. O(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Co(1), and two equivalent Co(2) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Co(2) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Co(1), and two equivalent Co(2) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(1), and one Co(2) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.032
_cell_length_b   6.034
_cell_length_c   6.038
_cell_angle_alpha   119.309
_cell_angle_beta   119.307
_cell_angle_gamma   60.724
_symmetry_Int_Tables_number   1
_cell_volume   157.849
_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  0.256  0.256  0.786  1.0
  Co  Co1  1  0.616  0.128  0.360  1.0
  Co  Co2  1  0.128  0.616  0.360  1.0
  F  F3  1  0.865  0.865  0.117  1.0
  F  F4  1  0.872  0.872  0.591  1.0
  F  F5  1  0.385  0.385  0.633  1.0
  F  F6  1  0.855  0.380  0.622  1.0
  F  F7  1  0.380  0.855  0.622  1.0
  F  F8  1  0.866  0.398  0.132  1.0
  F  F9  1  0.398  0.866  0.132  1.0
  Li  Li10  1  0.616  0.615  0.353  1.0
  Li  Li11  1  0.005  0.005  0.999  1.0
  Li  Li12  1  0.626  0.626  0.883  1.0
  O  O13  1  0.382  0.382  0.162  1.0
[/CIF]
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The crystal structure described by Li3Co3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), two equivalent F(4), and two equivalent F(5) atoms to form LiOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, and edges with four equivalent Co(2)OF5 octahedra. In the second Li site, Li(2) is bonded to one F(1), one F(2), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Li(1)OF5 octahedra, and corners with six equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the third Li site, Li(3) is bonded to one F(1), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Co(2)OF5 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(3), and two equivalent F(4) atoms to form CoOF3 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Li(1)OF5 octahedra, and corners with six equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Co(1)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. O(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Co(1), and two equivalent Co(2) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Co(2) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Co(1), and two equivalent Co(2) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Co(1), and one Co(2) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.032
_cell_length_b   6.034
_cell_length_c   6.038
_cell_angle_alpha   119.309
_cell_angle_beta   119.307
_cell_angle_gamma   60.724
_symmetry_Int_Tables_number   1
_cell_volume   157.849
_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  0.256  0.256  0.786  1.0
  Co  Co1  1  0.616  0.128  0.360  1.0
  Co  Co2  1  0.128  0.616  0.360  1.0
  F  F3  1  0.865  0.865  0.117  1.0
  F  F4  1  0.872  0.872  0.591  1.0
  F  F5  1  0.385  0.385  0.633  1.0
  F  F6  1  0.855  0.380  0.622  1.0
  F  F7  1  0.380  0.855  0.622  1.0
  F  F8  1  0.866  0.398  0.132  1.0
  F  F9  1  0.398  0.866  0.132  1.0
  Li  Li10  1  0.616  0.615  0.353  1.0
  Li  Li11  1  0.005  0.005  0.999  1.0
  Li  Li12  1  0.626  0.626  0.883  1.0
  O  O13  1  0.382  0.382  0.162  1.0
[/CIF]
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