The material described by LiMnPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-78°. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent Mn(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.096
_cell_length_b   5.096
_cell_length_c   6.356
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   66.928
_symmetry_Int_Tables_number   1
_cell_volume   151.841
_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  0.164  0.664  0.250  1.0
  Li  Li1  1  0.836  0.336  0.750  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.751  0.251  0.049  1.0
  O  O5  1  0.189  0.244  0.250  1.0
  O  O6  1  0.744  0.689  0.250  1.0
  O  O7  1  0.751  0.251  0.451  1.0
  O  O8  1  0.249  0.749  0.549  1.0
  O  O9  1  0.811  0.756  0.750  1.0
  O  O10  1  0.256  0.311  0.750  1.0
  O  O11  1  0.249  0.749  0.951  1.0
  P  P12  1  0.852  0.352  0.250  1.0
  P  P13  1  0.148  0.648  0.750  1.0
[/CIF]
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The material described by LiMnPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-78°. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), two equivalent Mn(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.096
_cell_length_b   5.096
_cell_length_c   6.356
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   66.928
_symmetry_Int_Tables_number   1
_cell_volume   151.841
_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  0.164  0.664  0.250  1.0
  Li  Li1  1  0.836  0.336  0.750  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.751  0.251  0.049  1.0
  O  O5  1  0.189  0.244  0.250  1.0
  O  O6  1  0.744  0.689  0.250  1.0
  O  O7  1  0.751  0.251  0.451  1.0
  O  O8  1  0.249  0.749  0.549  1.0
  O  O9  1  0.811  0.756  0.750  1.0
  O  O10  1  0.256  0.311  0.750  1.0
  O  O11  1  0.249  0.749  0.951  1.0
  P  P12  1  0.852  0.352  0.250  1.0
  P  P13  1  0.148  0.648  0.750  1.0
[/CIF]
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