The material 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 5-coordinate geometry to one O(1), one O(4), one O(7), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. Mn(1) is bonded to one O(1), one O(2), one O(4), 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 and corners with three equivalent P(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(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-52°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-67°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one P(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one 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 one Li(2), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.378
_cell_length_b   6.293
_cell_length_c   8.764
_cell_angle_alpha   71.100
_cell_angle_beta   87.150
_cell_angle_gamma   83.891
_symmetry_Int_Tables_number   1
_cell_volume   278.982
_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  0.722  0.063  0.852  1.0
  Li  Li1  1  0.278  0.937  0.148  1.0
  Li  Li2  1  0.246  0.806  0.537  1.0
  Li  Li3  1  0.754  0.194  0.463  1.0
  Mn  Mn4  1  0.227  0.427  0.269  1.0
  Mn  Mn5  1  0.773  0.573  0.731  1.0
  P  P6  1  0.783  0.188  0.137  1.0
  P  P7  1  0.693  0.734  0.345  1.0
  P  P8  1  0.217  0.812  0.863  1.0
  P  P9  1  0.307  0.266  0.655  1.0
  O  O10  1  0.590  0.296  0.650  1.0
  O  O11  1  0.410  0.704  0.350  1.0
  O  O12  1  0.762  0.834  0.474  1.0
  O  O13  1  0.276  0.075  0.837  1.0
  O  O14  1  0.049  0.169  0.199  1.0
  O  O15  1  0.416  0.727  0.762  1.0
  O  O16  1  0.584  0.273  0.238  1.0
  O  O17  1  0.724  0.925  0.163  1.0
  O  O18  1  0.864  0.529  0.341  1.0
  O  O19  1  0.763  0.292  0.955  1.0
  O  O20  1  0.136  0.471  0.659  1.0
  O  O21  1  0.237  0.708  0.045  1.0
  O  O22  1  0.238  0.166  0.526  1.0
  O  O23  1  0.951  0.831  0.801  1.0
[/CIF]
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The material 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 5-coordinate geometry to one O(1), one O(4), one O(7), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. Mn(1) is bonded to one O(1), one O(2), one O(4), 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 and corners with three equivalent P(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(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-52°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-67°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one P(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one 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 one Li(2), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.378
_cell_length_b   6.293
_cell_length_c   8.764
_cell_angle_alpha   71.100
_cell_angle_beta   87.150
_cell_angle_gamma   83.891
_symmetry_Int_Tables_number   1
_cell_volume   278.982
_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  0.722  0.063  0.852  1.0
  Li  Li1  1  0.278  0.937  0.148  1.0
  Li  Li2  1  0.246  0.806  0.537  1.0
  Li  Li3  1  0.754  0.194  0.463  1.0
  Mn  Mn4  1  0.227  0.427  0.269  1.0
  Mn  Mn5  1  0.773  0.573  0.731  1.0
  P  P6  1  0.783  0.188  0.137  1.0
  P  P7  1  0.693  0.734  0.345  1.0
  P  P8  1  0.217  0.812  0.863  1.0
  P  P9  1  0.307  0.266  0.655  1.0
  O  O10  1  0.590  0.296  0.650  1.0
  O  O11  1  0.410  0.704  0.350  1.0
  O  O12  1  0.762  0.834  0.474  1.0
  O  O13  1  0.276  0.075  0.837  1.0
  O  O14  1  0.049  0.169  0.199  1.0
  O  O15  1  0.416  0.727  0.762  1.0
  O  O16  1  0.584  0.273  0.238  1.0
  O  O17  1  0.724  0.925  0.163  1.0
  O  O18  1  0.864  0.529  0.341  1.0
  O  O19  1  0.763  0.292  0.955  1.0
  O  O20  1  0.136  0.471  0.659  1.0
  O  O21  1  0.237  0.708  0.045  1.0
  O  O22  1  0.238  0.166  0.526  1.0
  O  O23  1  0.951  0.831  0.801  1.0
[/CIF]
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