The material described by LiMn(PO3)3 crystallizes in the trigonal R3 space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Mn(1)O6 octahedra. Mn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Li(1)O6 octahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-71°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiMn(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.126
_cell_length_b   6.127
_cell_length_c   6.126
_cell_angle_alpha   109.256
_cell_angle_beta   109.258
_cell_angle_gamma   109.251
_symmetry_Int_Tables_number   1
_cell_volume   178.394
_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  0.003  0.003  0.003  1.0
  Mn  Mn1  1  0.498  0.498  0.498  1.0
  O  O2  1  0.354  0.150  0.785  1.0
  O  O3  1  0.785  0.354  0.150  1.0
  O  O4  1  0.150  0.785  0.353  1.0
  O  O5  1  0.853  0.552  0.851  1.0
  O  O6  1  0.553  0.851  0.853  1.0
  O  O7  1  0.851  0.853  0.552  1.0
  O  O8  1  0.090  0.182  0.410  1.0
  O  O9  1  0.410  0.090  0.182  1.0
  O  O10  1  0.181  0.410  0.090  1.0
  P  P11  1  0.516  0.080  0.991  1.0
  P  P12  1  0.991  0.516  0.080  1.0
  P  P13  1  0.080  0.991  0.516  1.0
[/CIF]
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The material described by LiMn(PO3)3 crystallizes in the trigonal R3 space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Mn(1)O6 octahedra. Mn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Li(1)O6 octahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-71°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiMn(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.126
_cell_length_b   6.127
_cell_length_c   6.126
_cell_angle_alpha   109.256
_cell_angle_beta   109.258
_cell_angle_gamma   109.251
_symmetry_Int_Tables_number   1
_cell_volume   178.394
_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  0.003  0.003  0.003  1.0
  Mn  Mn1  1  0.498  0.498  0.498  1.0
  O  O2  1  0.354  0.150  0.785  1.0
  O  O3  1  0.785  0.354  0.150  1.0
  O  O4  1  0.150  0.785  0.353  1.0
  O  O5  1  0.853  0.552  0.851  1.0
  O  O6  1  0.553  0.851  0.853  1.0
  O  O7  1  0.851  0.853  0.552  1.0
  O  O8  1  0.090  0.182  0.410  1.0
  O  O9  1  0.410  0.090  0.182  1.0
  O  O10  1  0.181  0.410  0.090  1.0
  P  P11  1  0.516  0.080  0.991  1.0
  P  P12  1  0.991  0.516  0.080  1.0
  P  P13  1  0.080  0.991  0.516  1.0
[/CIF]
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