The material described by Li2MnP2O7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(2), one O(3), and one O(7) atom to form LiO5 trigonal bipyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(5), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(4), one O(6), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(12), and one O(13) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(14), one O(2), one O(3), one O(5), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  a faceface with one Li(1)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-51°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-55°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-56°. In the fourth P site, P(4) is bonded to one O(12), one O(13), one O(14), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), 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 in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(3), one P(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one P(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Mn(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(4) atom. is represented by the CIF card [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.462
_cell_length_b   7.350
_cell_length_c   9.978
_cell_angle_alpha   69.384
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   580.843
_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  0.138  0.169  0.875  1.0
  Li  Li1  1  0.638  0.831  0.125  1.0
  Li  Li2  1  0.920  0.553  0.165  1.0
  Li  Li3  1  0.115  0.265  0.384  1.0
  Li  Li4  1  0.420  0.447  0.835  1.0
  Li  Li5  1  0.914  0.908  0.718  1.0
  Li  Li6  1  0.414  0.092  0.282  1.0
  Li  Li7  1  0.615  0.735  0.616  1.0
  Mn  Mn8  1  0.499  0.019  0.751  1.0
  Mn  Mn9  1  0.488  0.483  0.267  1.0
  Mn  Mn10  1  0.988  0.517  0.733  1.0
  Mn  Mn11  1  0.999  0.981  0.249  1.0
  P  P12  1  0.763  0.155  0.958  1.0
  P  P13  1  0.263  0.845  0.042  1.0
  P  P14  1  0.804  0.574  0.424  1.0
  P  P15  1  0.304  0.426  0.576  1.0
  P  P16  1  0.694  0.577  0.928  1.0
  P  P17  1  0.194  0.423  0.072  1.0
  P  P18  1  0.748  0.144  0.456  1.0
  P  P19  1  0.248  0.856  0.544  1.0
  O  O20  1  0.908  0.219  0.862  1.0
  O  O21  1  0.793  0.052  0.118  1.0
  O  O22  1  0.147  0.973  0.086  1.0
  O  O23  1  0.647  0.027  0.914  1.0
  O  O24  1  0.339  0.653  0.556  1.0
  O  O25  1  0.293  0.948  0.882  1.0
  O  O26  1  0.943  0.670  0.325  1.0
  O  O27  1  0.802  0.590  0.573  1.0
  O  O28  1  0.408  0.781  0.138  1.0
  O  O29  1  0.645  0.637  0.349  1.0
  O  O30  1  0.145  0.363  0.651  1.0
  O  O31  1  0.161  0.647  0.062  1.0
  O  O32  1  0.302  0.410  0.427  1.0
  O  O33  1  0.443  0.330  0.675  1.0
  O  O34  1  0.555  0.676  0.830  1.0
  O  O35  1  0.695  0.581  0.081  1.0
  O  O36  1  0.839  0.347  0.444  1.0
  O  O37  1  0.855  0.647  0.856  1.0
  O  O38  1  0.355  0.353  0.144  1.0
  O  O39  1  0.601  0.198  0.361  1.0
  O  O40  1  0.195  0.419  0.919  1.0
  O  O41  1  0.055  0.324  0.170  1.0
  O  O42  1  0.714  0.029  0.616  1.0
  O  O43  1  0.661  0.353  0.938  1.0
  O  O44  1  0.380  0.960  0.591  1.0
  O  O45  1  0.880  0.040  0.409  1.0
  O  O46  1  0.214  0.971  0.384  1.0
  O  O47  1  0.101  0.802  0.639  1.0
[/CIF]
.
The material described by Li2MnP2O7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(2), one O(3), and one O(7) atom to form LiO5 trigonal bipyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(5), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(4), one O(6), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(12), and one O(13) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(14), one O(2), one O(3), one O(5), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  a faceface with one Li(1)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-51°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-55°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-56°. In the fourth P site, P(4) is bonded to one O(12), one O(13), one O(14), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), 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 in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(3), one P(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Mn(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one P(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(4), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Mn(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(4) atom. is represented by the CIF card [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.462
_cell_length_b   7.350
_cell_length_c   9.978
_cell_angle_alpha   69.384
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   580.843
_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  0.138  0.169  0.875  1.0
  Li  Li1  1  0.638  0.831  0.125  1.0
  Li  Li2  1  0.920  0.553  0.165  1.0
  Li  Li3  1  0.115  0.265  0.384  1.0
  Li  Li4  1  0.420  0.447  0.835  1.0
  Li  Li5  1  0.914  0.908  0.718  1.0
  Li  Li6  1  0.414  0.092  0.282  1.0
  Li  Li7  1  0.615  0.735  0.616  1.0
  Mn  Mn8  1  0.499  0.019  0.751  1.0
  Mn  Mn9  1  0.488  0.483  0.267  1.0
  Mn  Mn10  1  0.988  0.517  0.733  1.0
  Mn  Mn11  1  0.999  0.981  0.249  1.0
  P  P12  1  0.763  0.155  0.958  1.0
  P  P13  1  0.263  0.845  0.042  1.0
  P  P14  1  0.804  0.574  0.424  1.0
  P  P15  1  0.304  0.426  0.576  1.0
  P  P16  1  0.694  0.577  0.928  1.0
  P  P17  1  0.194  0.423  0.072  1.0
  P  P18  1  0.748  0.144  0.456  1.0
  P  P19  1  0.248  0.856  0.544  1.0
  O  O20  1  0.908  0.219  0.862  1.0
  O  O21  1  0.793  0.052  0.118  1.0
  O  O22  1  0.147  0.973  0.086  1.0
  O  O23  1  0.647  0.027  0.914  1.0
  O  O24  1  0.339  0.653  0.556  1.0
  O  O25  1  0.293  0.948  0.882  1.0
  O  O26  1  0.943  0.670  0.325  1.0
  O  O27  1  0.802  0.590  0.573  1.0
  O  O28  1  0.408  0.781  0.138  1.0
  O  O29  1  0.645  0.637  0.349  1.0
  O  O30  1  0.145  0.363  0.651  1.0
  O  O31  1  0.161  0.647  0.062  1.0
  O  O32  1  0.302  0.410  0.427  1.0
  O  O33  1  0.443  0.330  0.675  1.0
  O  O34  1  0.555  0.676  0.830  1.0
  O  O35  1  0.695  0.581  0.081  1.0
  O  O36  1  0.839  0.347  0.444  1.0
  O  O37  1  0.855  0.647  0.856  1.0
  O  O38  1  0.355  0.353  0.144  1.0
  O  O39  1  0.601  0.198  0.361  1.0
  O  O40  1  0.195  0.419  0.919  1.0
  O  O41  1  0.055  0.324  0.170  1.0
  O  O42  1  0.714  0.029  0.616  1.0
  O  O43  1  0.661  0.353  0.938  1.0
  O  O44  1  0.380  0.960  0.591  1.0
  O  O45  1  0.880  0.040  0.409  1.0
  O  O46  1  0.214  0.971  0.384  1.0
  O  O47  1  0.101  0.802  0.639  1.0
[/CIF]
.