The crystal structure described by LiMnP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) 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(5), 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(6) 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 T-shaped geometry to one Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   8.544
_cell_length_c   14.231
_cell_angle_alpha   62.087
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   556.107
_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  0.185  0.238  0.978  1.0
  Li  Li1  1  0.685  0.762  0.522  1.0
  Li  Li2  1  0.315  0.238  0.478  1.0
  Li  Li3  1  0.815  0.762  0.022  1.0
  Mn  Mn4  1  0.284  0.532  0.642  1.0
  Mn  Mn5  1  0.784  0.468  0.858  1.0
  Mn  Mn6  1  0.216  0.532  0.142  1.0
  Mn  Mn7  1  0.716  0.468  0.358  1.0
  P  P8  1  0.729  0.175  0.841  1.0
  P  P9  1  0.208  0.675  0.387  1.0
  P  P10  1  0.229  0.825  0.659  1.0
  P  P11  1  0.292  0.675  0.887  1.0
  P  P12  1  0.708  0.325  0.113  1.0
  P  P13  1  0.771  0.175  0.341  1.0
  P  P14  1  0.792  0.325  0.613  1.0
  P  P15  1  0.271  0.825  0.159  1.0
  O  O16  1  0.976  0.286  0.839  1.0
  O  O17  1  0.520  0.317  0.833  1.0
  O  O18  1  0.632  0.484  0.604  1.0
  O  O19  1  0.917  0.636  0.385  1.0
  O  O20  1  0.277  0.837  0.270  1.0
  O  O21  1  0.278  0.734  0.467  1.0
  O  O22  1  0.288  0.007  0.072  1.0
  O  O23  1  0.132  0.516  0.896  1.0
  O  O24  1  0.020  0.683  0.667  1.0
  O  O25  1  0.476  0.714  0.661  1.0
  O  O26  1  0.788  0.993  0.428  1.0
  O  O27  1  0.583  0.636  0.885  1.0
  O  O28  1  0.778  0.266  0.033  1.0
  O  O29  1  0.777  0.163  0.230  1.0
  O  O30  1  0.223  0.837  0.770  1.0
  O  O31  1  0.222  0.734  0.967  1.0
  O  O32  1  0.417  0.364  0.115  1.0
  O  O33  1  0.212  0.007  0.572  1.0
  O  O34  1  0.524  0.286  0.339  1.0
  O  O35  1  0.980  0.317  0.333  1.0
  O  O36  1  0.868  0.484  0.104  1.0
  O  O37  1  0.712  0.993  0.928  1.0
  O  O38  1  0.722  0.266  0.533  1.0
  O  O39  1  0.723  0.163  0.730  1.0
  O  O40  1  0.083  0.364  0.615  1.0
  O  O41  1  0.368  0.516  0.396  1.0
  O  O42  1  0.480  0.683  0.167  1.0
  O  O43  1  0.024  0.714  0.161  1.0
[/CIF]
.
The crystal structure described by LiMnP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) 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(5), 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(6) 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 T-shaped geometry to one Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   8.544
_cell_length_c   14.231
_cell_angle_alpha   62.087
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   556.107
_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  0.185  0.238  0.978  1.0
  Li  Li1  1  0.685  0.762  0.522  1.0
  Li  Li2  1  0.315  0.238  0.478  1.0
  Li  Li3  1  0.815  0.762  0.022  1.0
  Mn  Mn4  1  0.284  0.532  0.642  1.0
  Mn  Mn5  1  0.784  0.468  0.858  1.0
  Mn  Mn6  1  0.216  0.532  0.142  1.0
  Mn  Mn7  1  0.716  0.468  0.358  1.0
  P  P8  1  0.729  0.175  0.841  1.0
  P  P9  1  0.208  0.675  0.387  1.0
  P  P10  1  0.229  0.825  0.659  1.0
  P  P11  1  0.292  0.675  0.887  1.0
  P  P12  1  0.708  0.325  0.113  1.0
  P  P13  1  0.771  0.175  0.341  1.0
  P  P14  1  0.792  0.325  0.613  1.0
  P  P15  1  0.271  0.825  0.159  1.0
  O  O16  1  0.976  0.286  0.839  1.0
  O  O17  1  0.520  0.317  0.833  1.0
  O  O18  1  0.632  0.484  0.604  1.0
  O  O19  1  0.917  0.636  0.385  1.0
  O  O20  1  0.277  0.837  0.270  1.0
  O  O21  1  0.278  0.734  0.467  1.0
  O  O22  1  0.288  0.007  0.072  1.0
  O  O23  1  0.132  0.516  0.896  1.0
  O  O24  1  0.020  0.683  0.667  1.0
  O  O25  1  0.476  0.714  0.661  1.0
  O  O26  1  0.788  0.993  0.428  1.0
  O  O27  1  0.583  0.636  0.885  1.0
  O  O28  1  0.778  0.266  0.033  1.0
  O  O29  1  0.777  0.163  0.230  1.0
  O  O30  1  0.223  0.837  0.770  1.0
  O  O31  1  0.222  0.734  0.967  1.0
  O  O32  1  0.417  0.364  0.115  1.0
  O  O33  1  0.212  0.007  0.572  1.0
  O  O34  1  0.524  0.286  0.339  1.0
  O  O35  1  0.980  0.317  0.333  1.0
  O  O36  1  0.868  0.484  0.104  1.0
  O  O37  1  0.712  0.993  0.928  1.0
  O  O38  1  0.722  0.266  0.533  1.0
  O  O39  1  0.723  0.163  0.730  1.0
  O  O40  1  0.083  0.364  0.615  1.0
  O  O41  1  0.368  0.516  0.396  1.0
  O  O42  1  0.480  0.683  0.167  1.0
  O  O43  1  0.024  0.714  0.161  1.0
[/CIF]
.