The material structure described by LiMnP2O7 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 distorted rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(6) and two equivalent O(7) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted 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(1), one O(2), one O(5), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-57°. 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 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 47-53°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one 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 3-coordinate geometry to one Li(1), 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 distorted bent 120 degrees geometry to one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom. is represented by the CIF card [CIF]
data_LiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   8.122
_cell_length_c   6.190
_cell_angle_alpha   96.452
_cell_angle_beta   109.018
_cell_angle_gamma   101.307
_symmetry_Int_Tables_number   1
_cell_volume   272.747
_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  1.000  1.000  1.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.640  0.778  0.314  1.0
  Mn  Mn3  1  0.360  0.222  0.686  1.0
  P  P4  1  0.813  0.211  0.538  1.0
  P  P5  1  0.187  0.789  0.462  1.0
  P  P6  1  0.424  0.318  0.224  1.0
  P  P7  1  0.576  0.682  0.776  1.0
  O  O8  1  0.785  0.051  0.374  1.0
  O  O9  1  0.215  0.949  0.626  1.0
  O  O10  1  0.686  0.186  0.719  1.0
  O  O11  1  0.314  0.814  0.281  1.0
  O  O12  1  0.383  0.192  0.002  1.0
  O  O13  1  0.617  0.808  0.998  1.0
  O  O14  1  0.271  0.217  0.348  1.0
  O  O15  1  0.729  0.783  0.652  1.0
  O  O16  1  0.707  0.350  0.389  1.0
  O  O17  1  0.293  0.650  0.611  1.0
  O  O18  1  0.079  0.311  0.682  1.0
  O  O19  1  0.921  0.689  0.319  1.0
  O  O20  1  0.629  0.510  0.813  1.0
  O  O21  1  0.371  0.490  0.187  1.0
[/CIF]
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The material structure described by LiMnP2O7 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 distorted rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(6) and two equivalent O(7) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted 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(1), one O(2), one O(5), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-57°. 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 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 47-53°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one 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 3-coordinate geometry to one Li(1), 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 distorted bent 120 degrees geometry to one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(2) atom. is represented by the CIF card [CIF]
data_LiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   8.122
_cell_length_c   6.190
_cell_angle_alpha   96.452
_cell_angle_beta   109.018
_cell_angle_gamma   101.307
_symmetry_Int_Tables_number   1
_cell_volume   272.747
_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  1.000  1.000  1.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.640  0.778  0.314  1.0
  Mn  Mn3  1  0.360  0.222  0.686  1.0
  P  P4  1  0.813  0.211  0.538  1.0
  P  P5  1  0.187  0.789  0.462  1.0
  P  P6  1  0.424  0.318  0.224  1.0
  P  P7  1  0.576  0.682  0.776  1.0
  O  O8  1  0.785  0.051  0.374  1.0
  O  O9  1  0.215  0.949  0.626  1.0
  O  O10  1  0.686  0.186  0.719  1.0
  O  O11  1  0.314  0.814  0.281  1.0
  O  O12  1  0.383  0.192  0.002  1.0
  O  O13  1  0.617  0.808  0.998  1.0
  O  O14  1  0.271  0.217  0.348  1.0
  O  O15  1  0.729  0.783  0.652  1.0
  O  O16  1  0.707  0.350  0.389  1.0
  O  O17  1  0.293  0.650  0.611  1.0
  O  O18  1  0.079  0.311  0.682  1.0
  O  O19  1  0.921  0.689  0.319  1.0
  O  O20  1  0.629  0.510  0.813  1.0
  O  O21  1  0.371  0.490  0.187  1.0
[/CIF]
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