The compound described by Li4Ni3O6F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(2)O5F octahedra,  a cornercorner with one Ni(2)O4F2 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Li(1)O5F octahedra,  an edgeedge with one Li(1)O5F octahedra, edges with two equivalent Ni(2)O4F2 octahedra, edges with four equivalent Li(2)O5F octahedra, and edges with five equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to one O(2), one O(3), three equivalent O(1), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(1)O5F octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(2)O5F octahedra, edges with two equivalent Li(2)O5F octahedra, edges with three equivalent Ni(2)O4F2 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O5F octahedra,  a cornercorner with one Ni(2)O4F2 octahedra, corners with two equivalent Li(2)O5F octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra, edges with three equivalent Li(2)O5F octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(1)O5F octahedra, corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with six equivalent Li(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), three equivalent Li(2), one Ni(1), and one Ni(2) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(3)Li3Ni3 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with three equivalent O(1)Li4Ni2 octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent F(1)Li4Ni2 octahedra, and edges with four equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(3)Li3Ni3 octahedra,  a cornercorner with one F(1)Li4Ni2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(1)Li4Ni2 octahedra,  an edgeedge with one F(1)Li4Ni2 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent O(1)Li4Ni2 octahedra, and edges with five equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Ni3 octahedra,  a cornercorner with one O(1)Li4Ni2 octahedra,  a cornercorner with one F(1)Li4Ni2 octahedra, corners with three equivalent O(3)Li3Ni3 octahedra,  an edgeedge with one O(3)Li3Ni3 octahedra, edges with two equivalent F(1)Li4Ni2 octahedra, edges with four equivalent O(1)Li4Ni2 octahedra, and edges with five equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(2) atoms to form FLi4Ni2 octahedra that share corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li3Ni3 octahedra, corners with two equivalent F(1)Li4Ni2 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(3)Li3Ni3 octahedra, and edges with six equivalent O(1)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li4Ni3O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   5.053
_cell_length_c   6.374
_cell_angle_alpha   82.392
_cell_angle_beta   82.392
_cell_angle_gamma   48.376
_symmetry_Int_Tables_number   1
_cell_volume   120.372
_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
  Li  Li0  1  0.425  0.425  0.711  1.0
  Li  Li1  1  0.720  0.720  0.857  1.0
  Li  Li2  1  0.280  0.280  0.143  1.0
  Li  Li3  1  0.575  0.575  0.289  1.0
  Ni  Ni4  1  0.143  0.143  0.574  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.857  0.857  0.426  1.0
  O  O7  1  0.193  0.193  0.864  1.0
  O  O8  1  0.658  0.658  0.561  1.0
  O  O9  1  0.944  0.944  0.717  1.0
  O  O10  1  0.807  0.807  0.136  1.0
  O  O11  1  0.342  0.342  0.439  1.0
  O  O12  1  0.056  0.056  0.283  1.0
  F  F13  1  0.500  0.500  0.000  1.0
[/CIF]
.
The compound described by Li4Ni3O6F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(2)O5F octahedra,  a cornercorner with one Ni(2)O4F2 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with three equivalent Li(1)O5F octahedra,  an edgeedge with one Li(1)O5F octahedra, edges with two equivalent Ni(2)O4F2 octahedra, edges with four equivalent Li(2)O5F octahedra, and edges with five equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to one O(2), one O(3), three equivalent O(1), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(1)O5F octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(2)O5F octahedra, edges with two equivalent Li(2)O5F octahedra, edges with three equivalent Ni(2)O4F2 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O5F octahedra,  a cornercorner with one Ni(2)O4F2 octahedra, corners with two equivalent Li(2)O5F octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O4F2 octahedra, edges with three equivalent Li(2)O5F octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with five equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(1)O5F octahedra, corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with six equivalent Li(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), three equivalent Li(2), one Ni(1), and one Ni(2) atom to form OLi4Ni2 octahedra that share  a cornercorner with one O(3)Li3Ni3 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with three equivalent O(1)Li4Ni2 octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent F(1)Li4Ni2 octahedra, and edges with four equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(3)Li3Ni3 octahedra,  a cornercorner with one F(1)Li4Ni2 octahedra, corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(1)Li4Ni2 octahedra,  an edgeedge with one F(1)Li4Ni2 octahedra, edges with three equivalent O(2)Li3Ni3 octahedra, edges with three equivalent O(1)Li4Ni2 octahedra, and edges with five equivalent O(3)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Ni3 octahedra,  a cornercorner with one O(1)Li4Ni2 octahedra,  a cornercorner with one F(1)Li4Ni2 octahedra, corners with three equivalent O(3)Li3Ni3 octahedra,  an edgeedge with one O(3)Li3Ni3 octahedra, edges with two equivalent F(1)Li4Ni2 octahedra, edges with four equivalent O(1)Li4Ni2 octahedra, and edges with five equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(2) atoms to form FLi4Ni2 octahedra that share corners with two equivalent O(2)Li3Ni3 octahedra, corners with two equivalent O(3)Li3Ni3 octahedra, corners with two equivalent F(1)Li4Ni2 octahedra, edges with two equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(3)Li3Ni3 octahedra, and edges with six equivalent O(1)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li4Ni3O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   5.053
_cell_length_c   6.374
_cell_angle_alpha   82.392
_cell_angle_beta   82.392
_cell_angle_gamma   48.376
_symmetry_Int_Tables_number   1
_cell_volume   120.372
_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
  Li  Li0  1  0.425  0.425  0.711  1.0
  Li  Li1  1  0.720  0.720  0.857  1.0
  Li  Li2  1  0.280  0.280  0.143  1.0
  Li  Li3  1  0.575  0.575  0.289  1.0
  Ni  Ni4  1  0.143  0.143  0.574  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.857  0.857  0.426  1.0
  O  O7  1  0.193  0.193  0.864  1.0
  O  O8  1  0.658  0.658  0.561  1.0
  O  O9  1  0.944  0.944  0.717  1.0
  O  O10  1  0.807  0.807  0.136  1.0
  O  O11  1  0.342  0.342  0.439  1.0
  O  O12  1  0.056  0.056  0.283  1.0
  F  F13  1  0.500  0.500  0.000  1.0
[/CIF]
.