The compound 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 3-coordinate geometry to one O(3), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) 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(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.472
_cell_length_b   6.627
_cell_length_c   8.911
_cell_angle_alpha   107.865
_cell_angle_beta   98.283
_cell_angle_gamma   106.855
_symmetry_Int_Tables_number   1
_cell_volume   284.526
_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  0.189  0.786  0.954  1.0
  Li  Li1  1  0.811  0.214  0.046  1.0
  Li  Li2  1  0.303  0.215  0.770  1.0
  Li  Li3  1  0.697  0.785  0.230  1.0
  Mn  Mn4  1  0.120  0.618  0.369  1.0
  Mn  Mn5  1  0.881  0.382  0.631  1.0
  O  O6  1  0.067  0.908  0.336  1.0
  O  O7  1  0.933  0.092  0.664  1.0
  O  O8  1  0.075  0.314  0.428  1.0
  O  O9  1  0.925  0.686  0.572  1.0
  O  O10  1  0.326  0.541  0.836  1.0
  O  O11  1  0.674  0.459  0.164  1.0
  O  O12  1  0.183  0.418  0.144  1.0
  O  O13  1  0.817  0.582  0.856  1.0
  O  O14  1  0.310  0.105  0.965  1.0
  O  O15  1  0.690  0.895  0.035  1.0
  O  O16  1  0.546  0.777  0.438  1.0
  O  O17  1  0.454  0.223  0.562  1.0
  O  O18  1  0.601  0.808  0.730  1.0
  O  O19  1  0.398  0.192  0.270  1.0
  P  P20  1  0.242  0.159  0.407  1.0
  P  P21  1  0.758  0.841  0.593  1.0
  P  P22  1  0.612  0.699  0.871  1.0
  P  P23  1  0.388  0.301  0.129  1.0
[/CIF]
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The compound 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 3-coordinate geometry to one O(3), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) 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(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Li2MnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.472
_cell_length_b   6.627
_cell_length_c   8.911
_cell_angle_alpha   107.865
_cell_angle_beta   98.283
_cell_angle_gamma   106.855
_symmetry_Int_Tables_number   1
_cell_volume   284.526
_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  0.189  0.786  0.954  1.0
  Li  Li1  1  0.811  0.214  0.046  1.0
  Li  Li2  1  0.303  0.215  0.770  1.0
  Li  Li3  1  0.697  0.785  0.230  1.0
  Mn  Mn4  1  0.120  0.618  0.369  1.0
  Mn  Mn5  1  0.881  0.382  0.631  1.0
  O  O6  1  0.067  0.908  0.336  1.0
  O  O7  1  0.933  0.092  0.664  1.0
  O  O8  1  0.075  0.314  0.428  1.0
  O  O9  1  0.925  0.686  0.572  1.0
  O  O10  1  0.326  0.541  0.836  1.0
  O  O11  1  0.674  0.459  0.164  1.0
  O  O12  1  0.183  0.418  0.144  1.0
  O  O13  1  0.817  0.582  0.856  1.0
  O  O14  1  0.310  0.105  0.965  1.0
  O  O15  1  0.690  0.895  0.035  1.0
  O  O16  1  0.546  0.777  0.438  1.0
  O  O17  1  0.454  0.223  0.562  1.0
  O  O18  1  0.601  0.808  0.730  1.0
  O  O19  1  0.398  0.192  0.270  1.0
  P  P20  1  0.242  0.159  0.407  1.0
  P  P21  1  0.758  0.841  0.593  1.0
  P  P22  1  0.612  0.699  0.871  1.0
  P  P23  1  0.388  0.301  0.129  1.0
[/CIF]
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