The material structure described by LiMn2PO6 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Mn(2)O5 square pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mn(2)O5 square pyramid. In the second Mn site, Mn(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. P(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Mn(2)O5 square pyramids and corners with three equivalent Mn(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(1) atom. is represented by the CIF file [CIF]
data_LiMn2PO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.103
_cell_length_b   7.624
_cell_length_c   11.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.399
_cell_formula_units_Z   4
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  0.250  0.014  0.058  1.0
  Li  Li1  1  0.750  0.514  0.442  1.0
  Li  Li2  1  0.250  0.486  0.558  1.0
  Li  Li3  1  0.750  0.986  0.942  1.0
  Mn  Mn4  1  0.750  0.291  0.075  1.0
  Mn  Mn5  1  0.750  0.687  0.088  1.0
  Mn  Mn6  1  0.250  0.187  0.412  1.0
  Mn  Mn7  1  0.250  0.791  0.425  1.0
  Mn  Mn8  1  0.750  0.209  0.575  1.0
  Mn  Mn9  1  0.750  0.813  0.588  1.0
  Mn  Mn10  1  0.250  0.313  0.912  1.0
  Mn  Mn11  1  0.250  0.709  0.925  1.0
  P  P12  1  0.250  0.470  0.205  1.0
  P  P13  1  0.750  0.970  0.295  1.0
  P  P14  1  0.250  0.030  0.705  1.0
  P  P15  1  0.750  0.530  0.795  1.0
  O  O16  1  0.500  0.819  0.014  1.0
  O  O17  1  0.000  0.819  0.014  1.0
  O  O18  1  0.002  0.487  0.125  1.0
  O  O19  1  0.498  0.487  0.125  1.0
  O  O20  1  0.750  0.115  0.208  1.0
  O  O21  1  0.250  0.285  0.251  1.0
  O  O22  1  0.750  0.785  0.249  1.0
  O  O23  1  0.250  0.615  0.292  1.0
  O  O24  1  0.502  0.987  0.375  1.0
  O  O25  1  0.998  0.987  0.375  1.0
  O  O26  1  1.000  0.319  0.486  1.0
  O  O27  1  0.500  0.319  0.486  1.0
  O  O28  1  0.500  0.681  0.514  1.0
  O  O29  1  0.000  0.681  0.514  1.0
  O  O30  1  0.002  0.013  0.625  1.0
  O  O31  1  0.498  0.013  0.625  1.0
  O  O32  1  0.750  0.385  0.708  1.0
  O  O33  1  0.250  0.215  0.751  1.0
  O  O34  1  0.750  0.715  0.749  1.0
  O  O35  1  0.250  0.885  0.792  1.0
  O  O36  1  0.502  0.513  0.875  1.0
  O  O37  1  0.998  0.513  0.875  1.0
  O  O38  1  1.000  0.181  0.986  1.0
  O  O39  1  0.500  0.181  0.986  1.0
[/CIF]
.
The material structure described by LiMn2PO6 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Mn(2)O5 square pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mn(2)O5 square pyramid. In the second Mn site, Mn(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. P(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Mn(2)O5 square pyramids and corners with three equivalent Mn(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(1) atom. is represented by the CIF file [CIF]
data_LiMn2PO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.103
_cell_length_b   7.624
_cell_length_c   11.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.399
_cell_formula_units_Z   4
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  0.250  0.014  0.058  1.0
  Li  Li1  1  0.750  0.514  0.442  1.0
  Li  Li2  1  0.250  0.486  0.558  1.0
  Li  Li3  1  0.750  0.986  0.942  1.0
  Mn  Mn4  1  0.750  0.291  0.075  1.0
  Mn  Mn5  1  0.750  0.687  0.088  1.0
  Mn  Mn6  1  0.250  0.187  0.412  1.0
  Mn  Mn7  1  0.250  0.791  0.425  1.0
  Mn  Mn8  1  0.750  0.209  0.575  1.0
  Mn  Mn9  1  0.750  0.813  0.588  1.0
  Mn  Mn10  1  0.250  0.313  0.912  1.0
  Mn  Mn11  1  0.250  0.709  0.925  1.0
  P  P12  1  0.250  0.470  0.205  1.0
  P  P13  1  0.750  0.970  0.295  1.0
  P  P14  1  0.250  0.030  0.705  1.0
  P  P15  1  0.750  0.530  0.795  1.0
  O  O16  1  0.500  0.819  0.014  1.0
  O  O17  1  0.000  0.819  0.014  1.0
  O  O18  1  0.002  0.487  0.125  1.0
  O  O19  1  0.498  0.487  0.125  1.0
  O  O20  1  0.750  0.115  0.208  1.0
  O  O21  1  0.250  0.285  0.251  1.0
  O  O22  1  0.750  0.785  0.249  1.0
  O  O23  1  0.250  0.615  0.292  1.0
  O  O24  1  0.502  0.987  0.375  1.0
  O  O25  1  0.998  0.987  0.375  1.0
  O  O26  1  1.000  0.319  0.486  1.0
  O  O27  1  0.500  0.319  0.486  1.0
  O  O28  1  0.500  0.681  0.514  1.0
  O  O29  1  0.000  0.681  0.514  1.0
  O  O30  1  0.002  0.013  0.625  1.0
  O  O31  1  0.498  0.013  0.625  1.0
  O  O32  1  0.750  0.385  0.708  1.0
  O  O33  1  0.250  0.215  0.751  1.0
  O  O34  1  0.750  0.715  0.749  1.0
  O  O35  1  0.250  0.885  0.792  1.0
  O  O36  1  0.502  0.513  0.875  1.0
  O  O37  1  0.998  0.513  0.875  1.0
  O  O38  1  1.000  0.181  0.986  1.0
  O  O39  1  0.500  0.181  0.986  1.0
[/CIF]
.