The material described by LiMnPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 2-coordinate geometry to one Mn(1), one O(1), and one O(2) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent O(1), and two equivalent F(1) atoms. In the second Mn site, Mn(2) is bonded in a linear geometry to two equivalent O(3) atoms. P(1) is bonded in a distorted single-bond geometry to one O(3), one O(4), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Mn(1), two equivalent P(1), one O(4), and one F(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one P(1), one O(1), and one F(1) atom. F(1) is bonded in a 2-coordinate geometry to one Mn(1), one O(1), and one O(4) atom. is represented by the CIF file [CIF]
data_LiMnPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.197
_cell_length_b   5.335
_cell_length_c   7.394
_cell_angle_alpha   108.895
_cell_angle_beta   104.333
_cell_angle_gamma   98.261
_symmetry_Int_Tables_number   1
_cell_volume   182.240
_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  0.920  0.191  0.189  1.0
  Li  Li1  1  0.080  0.809  0.811  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.445  0.593  0.763  1.0
  P  P5  1  0.555  0.407  0.237  1.0
  O  O6  1  0.719  0.671  0.083  1.0
  O  O7  1  0.647  0.000  0.341  1.0
  O  O8  1  0.353  1.000  0.659  1.0
  O  O9  1  0.636  0.406  0.386  1.0
  O  O10  1  0.281  0.329  0.917  1.0
  O  O11  1  0.364  0.594  0.614  1.0
  O  O12  1  0.243  0.545  0.118  1.0
  O  O13  1  0.757  0.455  0.882  1.0
  F  F14  1  0.123  0.812  0.263  1.0
  F  F15  1  0.877  0.188  0.737  1.0
[/CIF]
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The material described by LiMnPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 2-coordinate geometry to one Mn(1), one O(1), and one O(2) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent O(1), and two equivalent F(1) atoms. In the second Mn site, Mn(2) is bonded in a linear geometry to two equivalent O(3) atoms. P(1) is bonded in a distorted single-bond geometry to one O(3), one O(4), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Mn(1), two equivalent P(1), one O(4), and one F(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one P(1), one O(1), and one F(1) atom. F(1) is bonded in a 2-coordinate geometry to one Mn(1), one O(1), and one O(4) atom. is represented by the CIF file [CIF]
data_LiMnPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.197
_cell_length_b   5.335
_cell_length_c   7.394
_cell_angle_alpha   108.895
_cell_angle_beta   104.333
_cell_angle_gamma   98.261
_symmetry_Int_Tables_number   1
_cell_volume   182.240
_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  0.920  0.191  0.189  1.0
  Li  Li1  1  0.080  0.809  0.811  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.445  0.593  0.763  1.0
  P  P5  1  0.555  0.407  0.237  1.0
  O  O6  1  0.719  0.671  0.083  1.0
  O  O7  1  0.647  0.000  0.341  1.0
  O  O8  1  0.353  1.000  0.659  1.0
  O  O9  1  0.636  0.406  0.386  1.0
  O  O10  1  0.281  0.329  0.917  1.0
  O  O11  1  0.364  0.594  0.614  1.0
  O  O12  1  0.243  0.545  0.118  1.0
  O  O13  1  0.757  0.455  0.882  1.0
  F  F14  1  0.123  0.812  0.263  1.0
  F  F15  1  0.877  0.188  0.737  1.0
[/CIF]
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