The crystal structure described by Li2MnP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(2), one O(7), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 square pyramid, and  an edgeedge with one Li(2)O4 tetrahedra. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted MnO5 square pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O5 square pyramids,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one P(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom. In the second 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 third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the seventh O site, O(7) 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   5.229
_cell_length_b   7.370
_cell_length_c   8.386
_cell_angle_alpha   65.628
_cell_angle_beta   85.826
_cell_angle_gamma   81.389
_symmetry_Int_Tables_number   1
_cell_volume   291.038
_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  0.301  0.176  0.434  1.0
  Li  Li1  1  0.699  0.824  0.566  1.0
  Li  Li2  1  0.300  0.131  0.008  1.0
  Li  Li3  1  0.700  0.869  0.992  1.0
  Mn  Mn4  1  0.176  0.722  0.280  1.0
  Mn  Mn5  1  0.824  0.278  0.720  1.0
  O  O6  1  0.178  0.339  0.788  1.0
  O  O7  1  0.822  0.661  0.212  1.0
  O  O8  1  0.909  0.310  0.454  1.0
  O  O9  1  0.091  0.690  0.546  1.0
  O  O10  1  0.061  0.040  0.203  1.0
  O  O11  1  0.939  0.960  0.797  1.0
  O  O12  1  0.217  0.632  0.855  1.0
  O  O13  1  0.783  0.368  0.145  1.0
  O  O14  1  0.330  0.853  0.996  1.0
  O  O15  1  0.670  0.147  0.004  1.0
  O  O16  1  0.399  0.961  0.667  1.0
  O  O17  1  0.601  0.039  0.333  1.0
  O  O18  1  0.555  0.543  0.657  1.0
  O  O19  1  0.445  0.457  0.343  1.0
  P  P20  1  0.776  0.135  0.177  1.0
  P  P21  1  0.224  0.865  0.823  1.0
  P  P22  1  0.736  0.451  0.299  1.0
  P  P23  1  0.264  0.549  0.701  1.0
[/CIF]
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The crystal structure described by Li2MnP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(2), one O(7), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 square pyramid, and  an edgeedge with one Li(2)O4 tetrahedra. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted MnO5 square pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O5 square pyramids,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one P(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom. In the second 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 third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the seventh O site, O(7) 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   5.229
_cell_length_b   7.370
_cell_length_c   8.386
_cell_angle_alpha   65.628
_cell_angle_beta   85.826
_cell_angle_gamma   81.389
_symmetry_Int_Tables_number   1
_cell_volume   291.038
_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  0.301  0.176  0.434  1.0
  Li  Li1  1  0.699  0.824  0.566  1.0
  Li  Li2  1  0.300  0.131  0.008  1.0
  Li  Li3  1  0.700  0.869  0.992  1.0
  Mn  Mn4  1  0.176  0.722  0.280  1.0
  Mn  Mn5  1  0.824  0.278  0.720  1.0
  O  O6  1  0.178  0.339  0.788  1.0
  O  O7  1  0.822  0.661  0.212  1.0
  O  O8  1  0.909  0.310  0.454  1.0
  O  O9  1  0.091  0.690  0.546  1.0
  O  O10  1  0.061  0.040  0.203  1.0
  O  O11  1  0.939  0.960  0.797  1.0
  O  O12  1  0.217  0.632  0.855  1.0
  O  O13  1  0.783  0.368  0.145  1.0
  O  O14  1  0.330  0.853  0.996  1.0
  O  O15  1  0.670  0.147  0.004  1.0
  O  O16  1  0.399  0.961  0.667  1.0
  O  O17  1  0.601  0.039  0.333  1.0
  O  O18  1  0.555  0.543  0.657  1.0
  O  O19  1  0.445  0.457  0.343  1.0
  P  P20  1  0.776  0.135  0.177  1.0
  P  P21  1  0.224  0.865  0.823  1.0
  P  P22  1  0.736  0.451  0.299  1.0
  P  P23  1  0.264  0.549  0.701  1.0
[/CIF]
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