The crystal structure described by LiNi3OF5 crystallizes in the triclinic P1 space group. Li(1) is bonded in a bent 150 degrees geometry to one F(1), one F(2), and one F(4) atom. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(3), one F(4), and one F(5) atom. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. In the third Ni site, Ni(3) is bonded in a distorted bent 120 degrees geometry to one O(1), one F(3), and one F(5) atom. O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one Ni(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Ni(2) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), and one Ni(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. is represented by the CIF card [CIF]
data_LiNi3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.145
_cell_length_c   5.483
_cell_angle_alpha   116.679
_cell_angle_beta   90.770
_cell_angle_gamma   119.454
_symmetry_Int_Tables_number   1
_cell_volume   107.439
_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  0.321  0.164  0.560  1.0
  Ni  Ni1  1  0.695  0.331  0.972  1.0
  Ni  Ni2  1  0.283  0.628  0.049  1.0
  Ni  Ni3  1  0.709  0.874  0.436  1.0
  O  O4  1  0.803  0.256  0.249  1.0
  F  F5  1  0.513  0.452  0.752  1.0
  F  F6  1  0.185  0.933  0.239  1.0
  F  F7  1  0.805  0.053  0.748  1.0
  F  F8  1  0.190  0.748  0.743  1.0
  F  F9  1  0.497  0.562  0.251  1.0
[/CIF]
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The crystal structure described by LiNi3OF5 crystallizes in the triclinic P1 space group. Li(1) is bonded in a bent 150 degrees geometry to one F(1), one F(2), and one F(4) atom. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(3), one F(4), and one F(5) atom. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. In the third Ni site, Ni(3) is bonded in a distorted bent 120 degrees geometry to one O(1), one F(3), and one F(5) atom. O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one Ni(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Ni(2) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Li(1), one Ni(1), and one Ni(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. is represented by the CIF card [CIF]
data_LiNi3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.145
_cell_length_c   5.483
_cell_angle_alpha   116.679
_cell_angle_beta   90.770
_cell_angle_gamma   119.454
_symmetry_Int_Tables_number   1
_cell_volume   107.439
_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  0.321  0.164  0.560  1.0
  Ni  Ni1  1  0.695  0.331  0.972  1.0
  Ni  Ni2  1  0.283  0.628  0.049  1.0
  Ni  Ni3  1  0.709  0.874  0.436  1.0
  O  O4  1  0.803  0.256  0.249  1.0
  F  F5  1  0.513  0.452  0.752  1.0
  F  F6  1  0.185  0.933  0.239  1.0
  F  F7  1  0.805  0.053  0.748  1.0
  F  F8  1  0.190  0.748  0.743  1.0
  F  F9  1  0.497  0.562  0.251  1.0
[/CIF]
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