The crystal structure described by LiMnOF2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(3), and one F(4) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(2), and one F(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form distorted corner-sharing FLi2Mn2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiMnOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.356
_cell_length_b   5.443
_cell_length_c   5.076
_cell_angle_alpha   114.425
_cell_angle_beta   58.146
_cell_angle_gamma   119.527
_symmetry_Int_Tables_number   1
_cell_volume   106.983
_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  0.409  0.343  0.446  1.0
  Li  Li1  1  0.983  0.840  0.944  1.0
  Mn  Mn2  1  0.734  0.213  0.736  1.0
  Mn  Mn3  1  0.239  0.714  0.236  1.0
  O  O4  1  0.363  0.997  0.025  1.0
  O  O5  1  0.104  0.498  0.526  1.0
  F  F6  1  0.008  0.010  0.654  1.0
  F  F7  1  0.633  0.965  0.333  1.0
  F  F8  1  0.495  0.466  0.834  1.0
  F  F9  1  0.843  0.509  0.155  1.0
[/CIF]
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The crystal structure described by LiMnOF2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(3), and one F(4) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(2), and one F(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form distorted corner-sharing FLi2Mn2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiMnOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.356
_cell_length_b   5.443
_cell_length_c   5.076
_cell_angle_alpha   114.425
_cell_angle_beta   58.146
_cell_angle_gamma   119.527
_symmetry_Int_Tables_number   1
_cell_volume   106.983
_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  0.409  0.343  0.446  1.0
  Li  Li1  1  0.983  0.840  0.944  1.0
  Mn  Mn2  1  0.734  0.213  0.736  1.0
  Mn  Mn3  1  0.239  0.714  0.236  1.0
  O  O4  1  0.363  0.997  0.025  1.0
  O  O5  1  0.104  0.498  0.526  1.0
  F  F6  1  0.008  0.010  0.654  1.0
  F  F7  1  0.633  0.965  0.333  1.0
  F  F8  1  0.495  0.466  0.834  1.0
  F  F9  1  0.843  0.509  0.155  1.0
[/CIF]
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