The material described by Li2MnP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(14), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-74°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(12), one O(7), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(1), one O(10), one O(11), and one O(13) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  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  an edgeedge with one Li(2)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(2), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) 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(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) 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 Li(2)O4 tetrahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(8), and one O(9) 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 Li(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), 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, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-60°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), 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(2), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(4), one Mn(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Mn(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(4) atom. is represented by the CIF file [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   7.104
_cell_length_c   8.660
_cell_angle_alpha   94.866
_cell_angle_beta   92.842
_cell_angle_gamma   108.930
_symmetry_Int_Tables_number   1
_cell_volume   295.638
_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  0.584  0.625  0.852  1.0
  Li  Li1  1  0.014  0.336  0.676  1.0
  Li  Li2  1  0.057  0.930  0.401  1.0
  Li  Li3  1  0.420  0.377  0.155  1.0
  Mn  Mn4  1  0.509  0.507  0.495  1.0
  Mn  Mn5  1  0.002  0.004  0.005  1.0
  O  O6  1  0.406  0.212  0.945  1.0
  O  O7  1  0.982  0.761  0.842  1.0
  O  O8  1  0.819  0.138  0.820  1.0
  O  O9  1  0.300  0.627  0.687  1.0
  O  O10  1  0.598  0.363  0.702  1.0
  O  O11  1  0.331  0.996  0.682  1.0
  O  O12  1  0.927  0.731  0.545  1.0
  O  O13  1  0.078  0.269  0.461  1.0
  O  O14  1  0.713  0.986  0.320  1.0
  O  O15  1  0.419  0.630  0.288  1.0
  O  O16  1  0.656  0.332  0.326  1.0
  O  O17  1  0.216  0.894  0.201  1.0
  O  O18  1  0.016  0.249  0.166  1.0
  O  O19  1  0.582  0.798  0.047  1.0
  P  P20  1  0.548  0.183  0.798  1.0
  P  P21  1  0.126  0.769  0.692  1.0
  P  P22  1  0.872  0.228  0.316  1.0
  P  P23  1  0.463  0.817  0.204  1.0
[/CIF]
.
The material described by Li2MnP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(14), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-74°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(12), one O(7), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(1), one O(10), one O(11), and one O(13) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  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  an edgeedge with one Li(2)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(2), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) 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(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) 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 Li(2)O4 tetrahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(8), and one O(9) 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 Li(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), 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, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-60°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), 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(2), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one P(3), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(4), one Mn(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Mn(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(4) atom. is represented by the CIF file [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   7.104
_cell_length_c   8.660
_cell_angle_alpha   94.866
_cell_angle_beta   92.842
_cell_angle_gamma   108.930
_symmetry_Int_Tables_number   1
_cell_volume   295.638
_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  0.584  0.625  0.852  1.0
  Li  Li1  1  0.014  0.336  0.676  1.0
  Li  Li2  1  0.057  0.930  0.401  1.0
  Li  Li3  1  0.420  0.377  0.155  1.0
  Mn  Mn4  1  0.509  0.507  0.495  1.0
  Mn  Mn5  1  0.002  0.004  0.005  1.0
  O  O6  1  0.406  0.212  0.945  1.0
  O  O7  1  0.982  0.761  0.842  1.0
  O  O8  1  0.819  0.138  0.820  1.0
  O  O9  1  0.300  0.627  0.687  1.0
  O  O10  1  0.598  0.363  0.702  1.0
  O  O11  1  0.331  0.996  0.682  1.0
  O  O12  1  0.927  0.731  0.545  1.0
  O  O13  1  0.078  0.269  0.461  1.0
  O  O14  1  0.713  0.986  0.320  1.0
  O  O15  1  0.419  0.630  0.288  1.0
  O  O16  1  0.656  0.332  0.326  1.0
  O  O17  1  0.216  0.894  0.201  1.0
  O  O18  1  0.016  0.249  0.166  1.0
  O  O19  1  0.582  0.798  0.047  1.0
  P  P20  1  0.548  0.183  0.798  1.0
  P  P21  1  0.126  0.769  0.692  1.0
  P  P22  1  0.872  0.228  0.316  1.0
  P  P23  1  0.463  0.817  0.204  1.0
[/CIF]
.