The structure described by Li3Co3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with three equivalent Co(2)OF5 octahedra, and corners with three equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Co(1)OF5 octahedra, edges with two equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(2), one F(3), and one F(7) atom to form LiOF3 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with three equivalent Co(2)OF5 octahedra, and corners with three equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(2), one F(5), one F(6), and one F(7) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(3), one F(4), one F(6), and one F(7) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. In the third Co site, Co(3) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. O(1) is bonded to one Li(3), one Co(1), one Co(2), and one Co(3) atom to form distorted OLiCo3 trigonal pyramids that share corners with two equivalent F(4)Li2Co2 trigonal pyramids. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the second F site, F(6) 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(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one Co(2) atom. In the fourth F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(2) atom. In the fifth F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one Co(3) atom. In the sixth F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one Co(3) atom. In the seventh F site, F(4) is bonded to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share corners with two equivalent O(1)LiCo3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   6.070
_cell_length_c   10.499
_cell_angle_alpha   73.169
_cell_angle_beta   73.169
_cell_angle_gamma   60.089
_symmetry_Int_Tables_number   1
_cell_volume   315.981
_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
  Li  Li0  1  0.994  0.510  0.001  1.0
  Li  Li1  1  0.945  0.934  0.688  1.0
  Li  Li2  1  0.934  0.945  0.188  1.0
  Li  Li3  1  0.387  0.859  0.872  1.0
  Li  Li4  1  0.859  0.387  0.372  1.0
  Li  Li5  1  0.510  0.994  0.501  1.0
  Co  Co6  1  0.925  0.439  0.694  1.0
  Co  Co7  1  0.693  0.198  0.932  1.0
  Co  Co8  1  0.450  0.440  0.694  1.0
  Co  Co9  1  0.439  0.925  0.194  1.0
  Co  Co10  1  0.198  0.693  0.432  1.0
  Co  Co11  1  0.440  0.450  0.194  1.0
  O  O12  1  0.583  0.532  0.809  1.0
  O  O13  1  0.532  0.583  0.309  1.0
  F  F14  1  0.846  0.796  0.562  1.0
  F  F15  1  0.820  0.298  0.571  1.0
  F  F16  1  0.584  0.062  0.807  1.0
  F  F17  1  0.801  0.305  0.067  1.0
  F  F18  1  0.070  0.567  0.802  1.0
  F  F19  1  0.305  0.801  0.567  1.0
  F  F20  1  0.567  0.070  0.302  1.0
  F  F21  1  0.303  0.329  0.574  1.0
  F  F22  1  0.329  0.303  0.074  1.0
  F  F23  1  0.796  0.846  0.062  1.0
  F  F24  1  0.060  0.057  0.306  1.0
  F  F25  1  0.057  0.060  0.806  1.0
  F  F26  1  0.298  0.820  0.071  1.0
  F  F27  1  0.062  0.584  0.307  1.0
[/CIF]
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The structure described by Li3Co3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with three equivalent Co(2)OF5 octahedra, and corners with three equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Co(1)OF5 octahedra, edges with two equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(2), one F(3), and one F(7) atom to form LiOF3 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with three equivalent Co(2)OF5 octahedra, and corners with three equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(2), one F(5), one F(6), and one F(7) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(3), one F(4), one F(6), and one F(7) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. In the third Co site, Co(3) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CoOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(2)OF5 octahedra. O(1) is bonded to one Li(3), one Co(1), one Co(2), and one Co(3) atom to form distorted OLiCo3 trigonal pyramids that share corners with two equivalent F(4)Li2Co2 trigonal pyramids. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the second F site, F(6) 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(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one Co(2) atom. In the fourth F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one Co(2) atom. In the fifth F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(1), and one Co(3) atom. In the sixth F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one Co(3) atom. In the seventh F site, F(4) is bonded to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share corners with two equivalent O(1)LiCo3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Co3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   6.070
_cell_length_c   10.499
_cell_angle_alpha   73.169
_cell_angle_beta   73.169
_cell_angle_gamma   60.089
_symmetry_Int_Tables_number   1
_cell_volume   315.981
_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
  Li  Li0  1  0.994  0.510  0.001  1.0
  Li  Li1  1  0.945  0.934  0.688  1.0
  Li  Li2  1  0.934  0.945  0.188  1.0
  Li  Li3  1  0.387  0.859  0.872  1.0
  Li  Li4  1  0.859  0.387  0.372  1.0
  Li  Li5  1  0.510  0.994  0.501  1.0
  Co  Co6  1  0.925  0.439  0.694  1.0
  Co  Co7  1  0.693  0.198  0.932  1.0
  Co  Co8  1  0.450  0.440  0.694  1.0
  Co  Co9  1  0.439  0.925  0.194  1.0
  Co  Co10  1  0.198  0.693  0.432  1.0
  Co  Co11  1  0.440  0.450  0.194  1.0
  O  O12  1  0.583  0.532  0.809  1.0
  O  O13  1  0.532  0.583  0.309  1.0
  F  F14  1  0.846  0.796  0.562  1.0
  F  F15  1  0.820  0.298  0.571  1.0
  F  F16  1  0.584  0.062  0.807  1.0
  F  F17  1  0.801  0.305  0.067  1.0
  F  F18  1  0.070  0.567  0.802  1.0
  F  F19  1  0.305  0.801  0.567  1.0
  F  F20  1  0.567  0.070  0.302  1.0
  F  F21  1  0.303  0.329  0.574  1.0
  F  F22  1  0.329  0.303  0.074  1.0
  F  F23  1  0.796  0.846  0.062  1.0
  F  F24  1  0.060  0.057  0.306  1.0
  F  F25  1  0.057  0.060  0.806  1.0
  F  F26  1  0.298  0.820  0.071  1.0
  F  F27  1  0.062  0.584  0.307  1.0
[/CIF]
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