The material described by LiMnP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a see-saw-like geometry to one O(1), one O(4), and two equivalent O(2) atoms. Mn(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(7) atom to form distorted MnO5 square pyramids that share corners with two 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(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids and  a cornercorner with one P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O5 square pyramids 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 distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to 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(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to 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   6.210
_cell_length_b   6.248
_cell_length_c   7.272
_cell_angle_alpha   82.165
_cell_angle_beta   69.251
_cell_angle_gamma   81.919
_symmetry_Int_Tables_number   1
_cell_volume   260.081
_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  0.706  0.008  0.845  1.0
  Li  Li1  1  0.294  0.992  0.155  1.0
  Mn  Mn2  1  0.900  0.353  0.247  1.0
  Mn  Mn3  1  0.100  0.647  0.753  1.0
  P  P4  1  0.783  0.860  0.241  1.0
  P  P5  1  0.652  0.609  0.643  1.0
  P  P6  1  0.217  0.140  0.759  1.0
  P  P7  1  0.348  0.391  0.357  1.0
  O  O8  1  0.062  0.965  0.758  1.0
  O  O9  1  0.613  0.940  0.137  1.0
  O  O10  1  0.938  0.035  0.242  1.0
  O  O11  1  0.387  0.060  0.863  1.0
  O  O12  1  0.361  0.203  0.530  1.0
  O  O13  1  0.216  0.302  0.243  1.0
  O  O14  1  0.053  0.343  0.841  1.0
  O  O15  1  0.602  0.397  0.221  1.0
  O  O16  1  0.766  0.400  0.552  1.0
  O  O17  1  0.234  0.600  0.448  1.0
  O  O18  1  0.398  0.603  0.779  1.0
  O  O19  1  0.947  0.657  0.159  1.0
  O  O20  1  0.784  0.698  0.757  1.0
  O  O21  1  0.639  0.797  0.470  1.0
[/CIF]
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The material described by LiMnP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a see-saw-like geometry to one O(1), one O(4), and two equivalent O(2) atoms. Mn(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(7) atom to form distorted MnO5 square pyramids that share corners with two 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(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids and  a cornercorner with one P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O5 square pyramids 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 distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to 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(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to 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   6.210
_cell_length_b   6.248
_cell_length_c   7.272
_cell_angle_alpha   82.165
_cell_angle_beta   69.251
_cell_angle_gamma   81.919
_symmetry_Int_Tables_number   1
_cell_volume   260.081
_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  0.706  0.008  0.845  1.0
  Li  Li1  1  0.294  0.992  0.155  1.0
  Mn  Mn2  1  0.900  0.353  0.247  1.0
  Mn  Mn3  1  0.100  0.647  0.753  1.0
  P  P4  1  0.783  0.860  0.241  1.0
  P  P5  1  0.652  0.609  0.643  1.0
  P  P6  1  0.217  0.140  0.759  1.0
  P  P7  1  0.348  0.391  0.357  1.0
  O  O8  1  0.062  0.965  0.758  1.0
  O  O9  1  0.613  0.940  0.137  1.0
  O  O10  1  0.938  0.035  0.242  1.0
  O  O11  1  0.387  0.060  0.863  1.0
  O  O12  1  0.361  0.203  0.530  1.0
  O  O13  1  0.216  0.302  0.243  1.0
  O  O14  1  0.053  0.343  0.841  1.0
  O  O15  1  0.602  0.397  0.221  1.0
  O  O16  1  0.766  0.400  0.552  1.0
  O  O17  1  0.234  0.600  0.448  1.0
  O  O18  1  0.398  0.603  0.779  1.0
  O  O19  1  0.947  0.657  0.159  1.0
  O  O20  1  0.784  0.698  0.757  1.0
  O  O21  1  0.639  0.797  0.470  1.0
[/CIF]
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