The crystal structure described by Li2MnP2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 76-81°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 31-57°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-59°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the third O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom. In the sixth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.056
_cell_length_b   8.363
_cell_length_c   13.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.909
_symmetry_Int_Tables_number   1
_cell_volume   554.989
_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  0.227  0.838  0.855  1.0
  Li  Li1  1  0.727  0.338  0.645  1.0
  Li  Li2  1  0.773  0.162  0.145  1.0
  Li  Li3  1  0.273  0.662  0.355  1.0
  Li  Li4  1  0.811  0.851  0.697  1.0
  Li  Li5  1  0.311  0.351  0.803  1.0
  Li  Li6  1  0.189  0.149  0.303  1.0
  Li  Li7  1  0.689  0.649  0.197  1.0
  Mn  Mn8  1  0.770  0.141  0.871  1.0
  Mn  Mn9  1  0.270  0.641  0.629  1.0
  Mn  Mn10  1  0.230  0.859  0.129  1.0
  Mn  Mn11  1  0.730  0.359  0.371  1.0
  P  P12  1  0.811  0.543  0.810  1.0
  P  P13  1  0.311  0.043  0.690  1.0
  P  P14  1  0.189  0.457  0.190  1.0
  P  P15  1  0.689  0.957  0.310  1.0
  P  P16  1  0.735  0.778  0.971  1.0
  P  P17  1  0.235  0.278  0.529  1.0
  P  P18  1  0.265  0.222  0.029  1.0
  P  P19  1  0.765  0.722  0.471  1.0
  O  O20  1  0.587  0.758  0.071  1.0
  O  O21  1  0.087  0.258  0.429  1.0
  O  O22  1  0.413  0.242  0.929  1.0
  O  O23  1  0.913  0.742  0.571  1.0
  O  O24  1  0.607  0.891  0.895  1.0
  O  O25  1  0.107  0.391  0.605  1.0
  O  O26  1  0.393  0.109  0.105  1.0
  O  O27  1  0.893  0.609  0.395  1.0
  O  O28  1  0.031  0.821  0.984  1.0
  O  O29  1  0.531  0.321  0.516  1.0
  O  O30  1  0.969  0.179  0.016  1.0
  O  O31  1  0.469  0.679  0.484  1.0
  O  O32  1  0.707  0.599  0.919  1.0
  O  O33  1  0.207  0.099  0.581  1.0
  O  O34  1  0.293  0.401  0.081  1.0
  O  O35  1  0.793  0.901  0.419  1.0
  O  O36  1  0.568  0.523  0.739  1.0
  O  O37  1  0.068  0.023  0.761  1.0
  O  O38  1  0.432  0.477  0.261  1.0
  O  O39  1  0.932  0.977  0.239  1.0
  O  O40  1  0.015  0.672  0.772  1.0
  O  O41  1  0.515  0.172  0.728  1.0
  O  O42  1  0.985  0.328  0.228  1.0
  O  O43  1  0.485  0.828  0.272  1.0
  O  O44  1  0.933  0.381  0.824  1.0
  O  O45  1  0.433  0.881  0.676  1.0
  O  O46  1  0.067  0.619  0.176  1.0
  O  O47  1  0.567  0.119  0.324  1.0
[/CIF]
.
The crystal structure described by Li2MnP2O7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 76-81°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 31-57°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-59°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the third O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom. In the sixth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.056
_cell_length_b   8.363
_cell_length_c   13.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.909
_symmetry_Int_Tables_number   1
_cell_volume   554.989
_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  0.227  0.838  0.855  1.0
  Li  Li1  1  0.727  0.338  0.645  1.0
  Li  Li2  1  0.773  0.162  0.145  1.0
  Li  Li3  1  0.273  0.662  0.355  1.0
  Li  Li4  1  0.811  0.851  0.697  1.0
  Li  Li5  1  0.311  0.351  0.803  1.0
  Li  Li6  1  0.189  0.149  0.303  1.0
  Li  Li7  1  0.689  0.649  0.197  1.0
  Mn  Mn8  1  0.770  0.141  0.871  1.0
  Mn  Mn9  1  0.270  0.641  0.629  1.0
  Mn  Mn10  1  0.230  0.859  0.129  1.0
  Mn  Mn11  1  0.730  0.359  0.371  1.0
  P  P12  1  0.811  0.543  0.810  1.0
  P  P13  1  0.311  0.043  0.690  1.0
  P  P14  1  0.189  0.457  0.190  1.0
  P  P15  1  0.689  0.957  0.310  1.0
  P  P16  1  0.735  0.778  0.971  1.0
  P  P17  1  0.235  0.278  0.529  1.0
  P  P18  1  0.265  0.222  0.029  1.0
  P  P19  1  0.765  0.722  0.471  1.0
  O  O20  1  0.587  0.758  0.071  1.0
  O  O21  1  0.087  0.258  0.429  1.0
  O  O22  1  0.413  0.242  0.929  1.0
  O  O23  1  0.913  0.742  0.571  1.0
  O  O24  1  0.607  0.891  0.895  1.0
  O  O25  1  0.107  0.391  0.605  1.0
  O  O26  1  0.393  0.109  0.105  1.0
  O  O27  1  0.893  0.609  0.395  1.0
  O  O28  1  0.031  0.821  0.984  1.0
  O  O29  1  0.531  0.321  0.516  1.0
  O  O30  1  0.969  0.179  0.016  1.0
  O  O31  1  0.469  0.679  0.484  1.0
  O  O32  1  0.707  0.599  0.919  1.0
  O  O33  1  0.207  0.099  0.581  1.0
  O  O34  1  0.293  0.401  0.081  1.0
  O  O35  1  0.793  0.901  0.419  1.0
  O  O36  1  0.568  0.523  0.739  1.0
  O  O37  1  0.068  0.023  0.761  1.0
  O  O38  1  0.432  0.477  0.261  1.0
  O  O39  1  0.932  0.977  0.239  1.0
  O  O40  1  0.015  0.672  0.772  1.0
  O  O41  1  0.515  0.172  0.728  1.0
  O  O42  1  0.985  0.328  0.228  1.0
  O  O43  1  0.485  0.828  0.272  1.0
  O  O44  1  0.933  0.381  0.824  1.0
  O  O45  1  0.433  0.881  0.676  1.0
  O  O46  1  0.067  0.619  0.176  1.0
  O  O47  1  0.567  0.119  0.324  1.0
[/CIF]
.