The material structure described by Li3CoOF3 is Caswellsilverite-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 F(3), two equivalent F(2), and three equivalent F(1) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra, corners with two equivalent Li(2)F6 octahedra, corners with three equivalent Li(4)OF5 octahedra, edges with two equivalent Co(1)O3F3 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Co(1)O3F3 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(4)OF5 octahedra, and edges with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Li site, Li(3) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Co(1)O3F3 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with four equivalent Li(4)OF5 octahedra, and edges with six equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Co(1)O3F3 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with three equivalent Li(1)F6 octahedra, and edges with three equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. Co(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(3) atoms to form distorted CoO3F3 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(3)O4F2 octahedra, corners with three equivalent Li(4)OF5 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with four equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. O(1) is bonded to one Li(4), two equivalent Li(3), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent F(3)Li4Co2 octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with five equivalent O(1)Li3Co3 octahedra, and edges with five equivalent F(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), two equivalent Li(2), and three equivalent Li(1) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li3Co3 octahedra,  a cornercorner with one F(3)Li4Co2 octahedra, corners with two equivalent F(2)Li5Co octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent F(3)Li4Co2 octahedra, edges with five equivalent F(2)Li5Co octahedra, and edges with five equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(4), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one O(1)Li3Co3 octahedra,  a cornercorner with one F(2)Li5Co octahedra, corners with two equivalent F(3)Li4Co2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with three equivalent F(3)Li4Co2 octahedra, and edges with five equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third F site, F(3) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Co(1) atoms to form FLi4Co2 octahedra that share  a cornercorner with one F(3)Li4Co2 octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li4Co2 octahedra, edges with two equivalent F(1)Li6 octahedra, edges with three equivalent F(2)Li5Co octahedra, and edges with five equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. is represented by the CIF card [CIF]
data_Li3CoOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.165
_cell_length_c   10.082
_cell_angle_alpha   80.051
_cell_angle_beta   80.051
_cell_angle_gamma   33.320
_symmetry_Int_Tables_number   1
_cell_volume   145.297
_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  0.248  0.248  0.379  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.998  0.998  0.749  1.0
  Li  Li4  1  0.752  0.752  0.621  1.0
  Li  Li5  1  0.002  0.002  0.251  1.0
  Co  Co6  1  0.255  0.255  0.899  1.0
  Co  Co7  1  0.745  0.745  0.101  1.0
  O  O8  1  0.116  0.116  0.067  1.0
  O  O9  1  0.884  0.884  0.933  1.0
  F  F10  1  0.122  0.122  0.561  1.0
  F  F11  1  0.373  0.373  0.682  1.0
  F  F12  1  0.370  0.370  0.197  1.0
  F  F13  1  0.878  0.878  0.439  1.0
  F  F14  1  0.627  0.627  0.318  1.0
  F  F15  1  0.630  0.630  0.803  1.0
[/CIF]
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The material structure described by Li3CoOF3 is Caswellsilverite-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 F(3), two equivalent F(2), and three equivalent F(1) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra, corners with two equivalent Li(2)F6 octahedra, corners with three equivalent Li(4)OF5 octahedra, edges with two equivalent Co(1)O3F3 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Co(1)O3F3 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(4)OF5 octahedra, and edges with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Li site, Li(3) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Co(1)O3F3 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with four equivalent Li(4)OF5 octahedra, and edges with six equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Co(1)O3F3 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with three equivalent Li(1)F6 octahedra, and edges with three equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. Co(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(3) atoms to form distorted CoO3F3 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(3)O4F2 octahedra, corners with three equivalent Li(4)OF5 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with four equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. O(1) is bonded to one Li(4), two equivalent Li(3), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent F(3)Li4Co2 octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with five equivalent O(1)Li3Co3 octahedra, and edges with five equivalent F(3)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), two equivalent Li(2), and three equivalent Li(1) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li3Co3 octahedra,  a cornercorner with one F(3)Li4Co2 octahedra, corners with two equivalent F(2)Li5Co octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent F(3)Li4Co2 octahedra, edges with five equivalent F(2)Li5Co octahedra, and edges with five equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(4), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one O(1)Li3Co3 octahedra,  a cornercorner with one F(2)Li5Co octahedra, corners with two equivalent F(3)Li4Co2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li3Co3 octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with three equivalent F(3)Li4Co2 octahedra, and edges with five equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third F site, F(3) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Co(1) atoms to form FLi4Co2 octahedra that share  a cornercorner with one F(3)Li4Co2 octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with two equivalent O(1)Li3Co3 octahedra, corners with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li4Co2 octahedra, edges with two equivalent F(1)Li6 octahedra, edges with three equivalent F(2)Li5Co octahedra, and edges with five equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. is represented by the CIF card [CIF]
data_Li3CoOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.165
_cell_length_c   10.082
_cell_angle_alpha   80.051
_cell_angle_beta   80.051
_cell_angle_gamma   33.320
_symmetry_Int_Tables_number   1
_cell_volume   145.297
_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  0.248  0.248  0.379  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.998  0.998  0.749  1.0
  Li  Li4  1  0.752  0.752  0.621  1.0
  Li  Li5  1  0.002  0.002  0.251  1.0
  Co  Co6  1  0.255  0.255  0.899  1.0
  Co  Co7  1  0.745  0.745  0.101  1.0
  O  O8  1  0.116  0.116  0.067  1.0
  O  O9  1  0.884  0.884  0.933  1.0
  F  F10  1  0.122  0.122  0.561  1.0
  F  F11  1  0.373  0.373  0.682  1.0
  F  F12  1  0.370  0.370  0.197  1.0
  F  F13  1  0.878  0.878  0.439  1.0
  F  F14  1  0.627  0.627  0.318  1.0
  F  F15  1  0.630  0.630  0.803  1.0
[/CIF]
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