The compound described by Li4CoOF4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1); one F(3); and four equivalent F(1,2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(1)OF5 octahedra, corners with four equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to one O(2); one F(4); and four equivalent F(1,2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with four equivalent Li(1)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Li site, Li(3) is bonded to one F(1,2); two equivalent F(4); and three equivalent F(3) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Co(1)O4F2 octahedra, corners with four equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Li site, Li(4) is bonded to one F(1,2); two equivalent F(3); and three equivalent F(4) atoms to form LiF6 octahedra that share  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Co(1)O4F2 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Co(1) is bonded to two equivalent O(1); two equivalent O(2); and two equivalent F(1,2) atoms to form CoO4F2 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)F6 octahedra, corners with four equivalent Co(1)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)OF5 octahedra, and edges with four equivalent Co(1)O4F2 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent Co(1) atoms to form OLi2Co4 octahedra that share corners with two equivalent F(3)Li6 octahedra; corners with four equivalent O(2)Li2Co4 octahedra; edges with two equivalent O(1)Li2Co4 octahedra; edges with two equivalent O(2)Li2Co4 octahedra; and edges with eight equivalent F(1,2)Li5Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(2) and four equivalent Co(1) atoms to form OLi2Co4 octahedra that share corners with two equivalent F(4)Li6 octahedra; corners with four equivalent O(1)Li2Co4 octahedra; edges with two equivalent O(1)Li2Co4 octahedra; edges with two equivalent O(2)Li2Co4 octahedra; and edges with eight equivalent F(1,2)Li5Co octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1,2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one F(3)Li6 octahedra; corners with five equivalent F(1,2)Li5Co octahedra; edges with two equivalent O(1)Li2Co4 octahedra; edges with two equivalent O(2)Li2Co4 octahedra; edges with two equivalent F(3)Li6 octahedra; edges with two equivalent F(4)Li6 octahedra; and edges with four equivalent F(1,2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second F site, F(3) is bonded to one Li(1), two equivalent Li(4), and three equivalent Li(3) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra;  a cornercorner with one F(1,2)Li5Co octahedra; corners with four equivalent F(4)Li6 octahedra; edges with four equivalent F(1,2)Li5Co octahedra; edges with four equivalent F(3)Li6 octahedra; and edges with four equivalent F(4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third F site, F(4) is bonded to one Li(2), two equivalent Li(3), and three equivalent Li(4) atoms to form FLi6 octahedra that share  a cornercorner with one O(2)Li2Co4 octahedra;  a cornercorner with one F(1,2)Li5Co octahedra; corners with four equivalent F(3)Li6 octahedra; edges with four equivalent F(1,2)Li5Co octahedra; edges with four equivalent F(3)Li6 octahedra; and edges with four equivalent F(4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CoOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.919
_cell_length_b   2.920
_cell_length_c   10.726
_cell_angle_alpha   82.177
_cell_angle_beta   82.186
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   89.723
_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  0.600  0.600  0.800  1.0
  F  F1  1  0.494  0.494  0.012  1.0
  F  F2  1  0.706  0.706  0.588  1.0
  F  F3  1  0.302  0.302  0.397  1.0
  F  F4  1  0.898  0.898  0.203  1.0
  Li  Li5  1  0.997  0.997  0.007  1.0
  Li  Li6  1  0.203  0.203  0.593  1.0
  Li  Li7  1  0.802  0.802  0.396  1.0
  Li  Li8  1  0.398  0.398  0.204  1.0
  O  O9  1  0.100  0.100  0.800  1.0
[/CIF]
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The compound described by Li4CoOF4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1); one F(3); and four equivalent F(1,2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(1)OF5 octahedra, corners with four equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to one O(2); one F(4); and four equivalent F(1,2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(4)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with four equivalent Li(1)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Li site, Li(3) is bonded to one F(1,2); two equivalent F(4); and three equivalent F(3) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Co(1)O4F2 octahedra, corners with four equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Li site, Li(4) is bonded to one F(1,2); two equivalent F(3); and three equivalent F(4) atoms to form LiF6 octahedra that share  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Co(1)O4F2 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Co(1) is bonded to two equivalent O(1); two equivalent O(2); and two equivalent F(1,2) atoms to form CoO4F2 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)F6 octahedra, corners with four equivalent Co(1)O4F2 octahedra, edges with four equivalent Li(1)OF5 octahedra, edges with four equivalent Li(2)OF5 octahedra, and edges with four equivalent Co(1)O4F2 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent Co(1) atoms to form OLi2Co4 octahedra that share corners with two equivalent F(3)Li6 octahedra; corners with four equivalent O(2)Li2Co4 octahedra; edges with two equivalent O(1)Li2Co4 octahedra; edges with two equivalent O(2)Li2Co4 octahedra; and edges with eight equivalent F(1,2)Li5Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(2) and four equivalent Co(1) atoms to form OLi2Co4 octahedra that share corners with two equivalent F(4)Li6 octahedra; corners with four equivalent O(1)Li2Co4 octahedra; edges with two equivalent O(1)Li2Co4 octahedra; edges with two equivalent O(2)Li2Co4 octahedra; and edges with eight equivalent F(1,2)Li5Co octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1,2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one F(3)Li6 octahedra; corners with five equivalent F(1,2)Li5Co octahedra; edges with two equivalent O(1)Li2Co4 octahedra; edges with two equivalent O(2)Li2Co4 octahedra; edges with two equivalent F(3)Li6 octahedra; edges with two equivalent F(4)Li6 octahedra; and edges with four equivalent F(1,2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second F site, F(3) is bonded to one Li(1), two equivalent Li(4), and three equivalent Li(3) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra;  a cornercorner with one F(1,2)Li5Co octahedra; corners with four equivalent F(4)Li6 octahedra; edges with four equivalent F(1,2)Li5Co octahedra; edges with four equivalent F(3)Li6 octahedra; and edges with four equivalent F(4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third F site, F(4) is bonded to one Li(2), two equivalent Li(3), and three equivalent Li(4) atoms to form FLi6 octahedra that share  a cornercorner with one O(2)Li2Co4 octahedra;  a cornercorner with one F(1,2)Li5Co octahedra; corners with four equivalent F(3)Li6 octahedra; edges with four equivalent F(1,2)Li5Co octahedra; edges with four equivalent F(3)Li6 octahedra; and edges with four equivalent F(4)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CoOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.919
_cell_length_b   2.920
_cell_length_c   10.726
_cell_angle_alpha   82.177
_cell_angle_beta   82.186
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   89.723
_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  0.600  0.600  0.800  1.0
  F  F1  1  0.494  0.494  0.012  1.0
  F  F2  1  0.706  0.706  0.588  1.0
  F  F3  1  0.302  0.302  0.397  1.0
  F  F4  1  0.898  0.898  0.203  1.0
  Li  Li5  1  0.997  0.997  0.007  1.0
  Li  Li6  1  0.203  0.203  0.593  1.0
  Li  Li7  1  0.802  0.802  0.396  1.0
  Li  Li8  1  0.398  0.398  0.204  1.0
  O  O9  1  0.100  0.100  0.800  1.0
[/CIF]
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