The material structure described by LiMnPO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. Mn(1) is bonded to six equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Mn(1)O6 octahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiMnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.023
_cell_length_b   8.387
_cell_length_c   5.023
_cell_angle_alpha   89.997
_cell_angle_beta   120.002
_cell_angle_gamma   107.425
_symmetry_Int_Tables_number   1
_cell_volume   171.983
_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  0.015  0.023  0.008  1.0
  Li  Li1  1  0.136  0.704  0.568  1.0
  Mn  Mn2  1  0.885  0.327  0.442  1.0
  Mn  Mn3  1  0.266  0.400  0.133  1.0
  P  P4  1  0.732  0.598  0.866  1.0
  P  P5  1  0.419  0.128  0.709  1.0
  O  O6  1  0.292  0.938  0.646  1.0
  O  O7  1  0.859  0.788  0.929  1.0
  O  O8  1  0.719  0.527  0.566  1.0
  O  O9  1  0.777  0.199  0.767  1.0
  O  O10  1  0.432  0.199  0.010  1.0
  O  O11  1  0.961  0.527  0.153  1.0
  O  O12  1  0.374  0.527  0.808  1.0
  O  O13  1  0.189  0.199  0.423  1.0
[/CIF]
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The material structure described by LiMnPO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. Mn(1) is bonded to six equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Mn(1)O6 octahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiMnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.023
_cell_length_b   8.387
_cell_length_c   5.023
_cell_angle_alpha   89.997
_cell_angle_beta   120.002
_cell_angle_gamma   107.425
_symmetry_Int_Tables_number   1
_cell_volume   171.983
_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  0.015  0.023  0.008  1.0
  Li  Li1  1  0.136  0.704  0.568  1.0
  Mn  Mn2  1  0.885  0.327  0.442  1.0
  Mn  Mn3  1  0.266  0.400  0.133  1.0
  P  P4  1  0.732  0.598  0.866  1.0
  P  P5  1  0.419  0.128  0.709  1.0
  O  O6  1  0.292  0.938  0.646  1.0
  O  O7  1  0.859  0.788  0.929  1.0
  O  O8  1  0.719  0.527  0.566  1.0
  O  O9  1  0.777  0.199  0.767  1.0
  O  O10  1  0.432  0.199  0.010  1.0
  O  O11  1  0.961  0.527  0.153  1.0
  O  O12  1  0.374  0.527  0.808  1.0
  O  O13  1  0.189  0.199  0.423  1.0
[/CIF]
.