The structure described by Li2MnCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one C(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) 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(1) atom. is represented by the CIF file [CIF]
data_Li2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   6.296
_cell_length_c   8.581
_cell_angle_alpha   90.000
_cell_angle_beta   92.260
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.487
_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
  C  C0  1  0.281  0.250  0.055  1.0
  C  C1  1  0.719  0.750  0.945  1.0
  Li  Li2  1  0.219  0.979  0.787  1.0
  Li  Li3  1  0.781  0.021  0.213  1.0
  Li  Li4  1  0.781  0.479  0.213  1.0
  Li  Li5  1  0.219  0.521  0.787  1.0
  Mn  Mn6  1  0.227  0.250  0.352  1.0
  Mn  Mn7  1  0.773  0.750  0.648  1.0
  O  O8  1  0.492  0.250  0.141  1.0
  O  O9  1  0.508  0.750  0.859  1.0
  O  O10  1  0.065  0.250  0.135  1.0
  O  O11  1  0.935  0.750  0.865  1.0
  O  O12  1  0.810  0.250  0.402  1.0
  O  O13  1  0.190  0.750  0.598  1.0
  O  O14  1  0.596  0.750  0.445  1.0
  O  O15  1  0.404  0.250  0.555  1.0
  O  O16  1  0.268  0.250  0.907  1.0
  O  O17  1  0.732  0.750  0.093  1.0
  O  O18  1  0.805  0.057  0.664  1.0
  O  O19  1  0.805  0.443  0.664  1.0
  O  O20  1  0.195  0.557  0.336  1.0
  O  O21  1  0.195  0.943  0.336  1.0
  P  P22  1  0.292  0.750  0.432  1.0
  P  P23  1  0.708  0.250  0.568  1.0
[/CIF]
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The structure described by Li2MnCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one C(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) 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(1) atom. is represented by the CIF file [CIF]
data_Li2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   6.296
_cell_length_c   8.581
_cell_angle_alpha   90.000
_cell_angle_beta   92.260
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.487
_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
  C  C0  1  0.281  0.250  0.055  1.0
  C  C1  1  0.719  0.750  0.945  1.0
  Li  Li2  1  0.219  0.979  0.787  1.0
  Li  Li3  1  0.781  0.021  0.213  1.0
  Li  Li4  1  0.781  0.479  0.213  1.0
  Li  Li5  1  0.219  0.521  0.787  1.0
  Mn  Mn6  1  0.227  0.250  0.352  1.0
  Mn  Mn7  1  0.773  0.750  0.648  1.0
  O  O8  1  0.492  0.250  0.141  1.0
  O  O9  1  0.508  0.750  0.859  1.0
  O  O10  1  0.065  0.250  0.135  1.0
  O  O11  1  0.935  0.750  0.865  1.0
  O  O12  1  0.810  0.250  0.402  1.0
  O  O13  1  0.190  0.750  0.598  1.0
  O  O14  1  0.596  0.750  0.445  1.0
  O  O15  1  0.404  0.250  0.555  1.0
  O  O16  1  0.268  0.250  0.907  1.0
  O  O17  1  0.732  0.750  0.093  1.0
  O  O18  1  0.805  0.057  0.664  1.0
  O  O19  1  0.805  0.443  0.664  1.0
  O  O20  1  0.195  0.557  0.336  1.0
  O  O21  1  0.195  0.943  0.336  1.0
  P  P22  1  0.292  0.750  0.432  1.0
  P  P23  1  0.708  0.250  0.568  1.0
[/CIF]
.