The crystal structure described by Li5CoOF5 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the monoclinic P2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(4)OF5 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent F(5) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(3)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded to one O(1), one F(5), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with five equivalent Li(4)OF5 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth Li site, Li(4) is bonded to one O(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with five equivalent Li(3)OF5 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth Li site, Li(5) 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  a cornercorner with one Co(1)O4F2 octahedra, corners with five equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth Li site, Li(6) is bonded to one F(1), one F(2), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share  a cornercorner with one Co(2)O4F2 octahedra, corners with five equivalent Li(5)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(5)F6 octahedra, corners with four equivalent Co(2)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(3)OF5 octahedra, and edges with four equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Co site, Co(2) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(6)F6 octahedra, corners with four equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(3)OF5 octahedra, and edges with four equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. O(1) is bonded to one Li(3), one Li(4), two equivalent Co(1), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share  a cornercorner with one F(4)Li6 octahedra,  a cornercorner with one F(5)Li6 octahedra, corners with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent F(2)Li5Co octahedra, and edges with four equivalent F(3)Li5Co octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(5), one Li(6), two equivalent Li(1), and two equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(3)Li5Co octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent F(1)Li6 octahedra, edges with four equivalent F(4)Li6 octahedra, and edges with four equivalent F(5)Li6 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to one Li(6), two equivalent Li(3), two equivalent Li(4), and one Co(2) atom to form FLi5Co octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with four equivalent F(3)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li5Co octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third F site, F(3) is bonded to one Li(5), two equivalent Li(3), two equivalent Li(4), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one F(3)Li5Co octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with four equivalent F(2)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li5Co octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth F site, F(4) is bonded to one Li(1), one Li(4), two equivalent Li(5), and two equivalent Li(6) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra,  a cornercorner with one F(4)Li6 octahedra, corners with four equivalent F(5)Li6 octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li5Co octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with four equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth F site, F(5) is bonded to one Li(2), one Li(3), two equivalent Li(5), and two equivalent Li(6) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra,  a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(4)Li6 octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li5Co octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with four equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li5CoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.847
_cell_length_b   2.858
_cell_length_c   12.240
_cell_angle_alpha   89.994
_cell_angle_beta   89.996
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   99.618
_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  0.500  0.500  0.833  1.0
  F  F1  1  0.500  0.500  0.333  1.0
  F  F2  1  0.500  0.499  0.013  1.0
  F  F3  1  0.500  0.501  0.654  1.0
  F  F4  1  0.000  0.001  0.494  1.0
  F  F5  1  1.000  0.999  0.172  1.0
  Li  Li6  1  1.000  0.000  0.333  1.0
  Li  Li7  1  0.999  1.000  0.008  1.0
  Li  Li8  1  0.001  0.000  0.659  1.0
  Li  Li9  1  0.500  0.502  0.493  1.0
  Li  Li10  1  0.500  0.498  0.173  1.0
  O  O11  1  0.000  0.000  0.833  1.0
[/CIF]
.
The crystal structure described by Li5CoOF5 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the monoclinic P2/m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(4)OF5 octahedra, corners with four equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent F(5) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(3)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(5)F6 octahedra, and edges with four equivalent Li(6)F6 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded to one O(1), one F(5), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with five equivalent Li(4)OF5 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth Li site, Li(4) is bonded to one O(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(1)F6 octahedra, corners with five equivalent Li(3)OF5 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth Li site, Li(5) 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  a cornercorner with one Co(1)O4F2 octahedra, corners with five equivalent Li(6)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth Li site, Li(6) is bonded to one F(1), one F(2), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share  a cornercorner with one Co(2)O4F2 octahedra, corners with five equivalent Li(5)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(5)F6 octahedra, edges with two equivalent Li(6)F6 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(5)F6 octahedra, corners with four equivalent Co(2)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(3)OF5 octahedra, and edges with four equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Co site, Co(2) is bonded to four equivalent O(1) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with two equivalent Li(6)F6 octahedra, corners with four equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(1)O4F2 octahedra, edges with two equivalent Co(2)O4F2 octahedra, edges with four equivalent Li(3)OF5 octahedra, and edges with four equivalent Li(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. O(1) is bonded to one Li(3), one Li(4), two equivalent Co(1), and two equivalent Co(2) atoms to form OLi2Co4 octahedra that share  a cornercorner with one F(4)Li6 octahedra,  a cornercorner with one F(5)Li6 octahedra, corners with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent O(1)Li2Co4 octahedra, edges with four equivalent F(2)Li5Co octahedra, and edges with four equivalent F(3)Li5Co octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(5), one Li(6), two equivalent Li(1), and two equivalent Li(2) atoms to form FLi6 octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(3)Li5Co octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent F(1)Li6 octahedra, edges with four equivalent F(4)Li6 octahedra, and edges with four equivalent F(5)Li6 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to one Li(6), two equivalent Li(3), two equivalent Li(4), and one Co(2) atom to form FLi5Co octahedra that share  a cornercorner with one F(2)Li5Co octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with four equivalent F(3)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li5Co octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third F site, F(3) is bonded to one Li(5), two equivalent Li(3), two equivalent Li(4), and one Co(1) atom to form FLi5Co octahedra that share  a cornercorner with one F(3)Li5Co octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with four equivalent F(2)Li5Co octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li5Co octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with four equivalent O(1)Li2Co4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth F site, F(4) is bonded to one Li(1), one Li(4), two equivalent Li(5), and two equivalent Li(6) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra,  a cornercorner with one F(4)Li6 octahedra, corners with four equivalent F(5)Li6 octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li5Co octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with four equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth F site, F(5) is bonded to one Li(2), one Li(3), two equivalent Li(5), and two equivalent Li(6) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li2Co4 octahedra,  a cornercorner with one F(5)Li6 octahedra, corners with four equivalent F(4)Li6 octahedra, edges with two equivalent F(2)Li5Co octahedra, edges with two equivalent F(3)Li5Co octahedra, edges with two equivalent F(4)Li6 octahedra, edges with two equivalent F(5)Li6 octahedra, and edges with four equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li5CoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.847
_cell_length_b   2.858
_cell_length_c   12.240
_cell_angle_alpha   89.994
_cell_angle_beta   89.996
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   99.618
_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  0.500  0.500  0.833  1.0
  F  F1  1  0.500  0.500  0.333  1.0
  F  F2  1  0.500  0.499  0.013  1.0
  F  F3  1  0.500  0.501  0.654  1.0
  F  F4  1  0.000  0.001  0.494  1.0
  F  F5  1  1.000  0.999  0.172  1.0
  Li  Li6  1  1.000  0.000  0.333  1.0
  Li  Li7  1  0.999  1.000  0.008  1.0
  Li  Li8  1  0.001  0.000  0.659  1.0
  Li  Li9  1  0.500  0.502  0.493  1.0
  Li  Li10  1  0.500  0.498  0.173  1.0
  O  O11  1  0.000  0.000  0.833  1.0
[/CIF]
.