The material structure described by Na2LiMnCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), 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(3) atom. P(1) is bonded to one O(4), one O(5), 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 46-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Li(1), and one C(1) atom to form edge-sharing ONa2LiC trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one 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 Na(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded to two equivalent Na(1), one Mn(1), and one P(1) atom to form distorted edge-sharing ONa2MnP tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Na2LiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.294
_cell_length_b   6.883
_cell_length_c   8.851
_cell_angle_alpha   90.001
_cell_angle_beta   94.286
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.565
_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
  Na  Na0  1  0.286  0.996  0.747  1.0
  Na  Na1  1  0.286  0.504  0.747  1.0
  Na  Na2  1  0.714  0.496  0.253  1.0
  Na  Na3  1  0.714  0.004  0.253  1.0
  Li  Li4  1  0.878  0.250  0.876  1.0
  Li  Li5  1  0.122  0.750  0.123  1.0
  Mn  Mn6  1  0.203  0.250  0.358  1.0
  Mn  Mn7  1  0.797  0.750  0.642  1.0
  P  P8  1  0.717  0.250  0.591  1.0
  P  P9  1  0.283  0.750  0.409  1.0
  C  C10  1  0.762  0.750  0.943  1.0
  C  C11  1  0.238  0.250  0.057  1.0
  O  O12  1  0.268  0.250  0.913  1.0
  O  O13  1  0.732  0.750  0.087  1.0
  O  O14  1  0.993  0.750  0.899  1.0
  O  O15  1  0.007  0.250  0.101  1.0
  O  O16  1  0.570  0.750  0.843  1.0
  O  O17  1  0.430  0.250  0.157  1.0
  O  O18  1  0.172  0.750  0.567  1.0
  O  O19  1  0.828  0.250  0.433  1.0
  O  O20  1  0.422  0.250  0.568  1.0
  O  O21  1  0.578  0.750  0.432  1.0
  O  O22  1  0.807  0.070  0.688  1.0
  O  O23  1  0.807  0.430  0.688  1.0
  O  O24  1  0.193  0.570  0.312  1.0
  O  O25  1  0.193  0.930  0.312  1.0
[/CIF]
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The material structure described by Na2LiMnCPO7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), 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(3) atom. P(1) is bonded to one O(4), one O(5), 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 46-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Li(1), and one C(1) atom to form edge-sharing ONa2LiC trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one 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 Na(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded to two equivalent Na(1), one Mn(1), and one P(1) atom to form distorted edge-sharing ONa2MnP tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Na2LiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.294
_cell_length_b   6.883
_cell_length_c   8.851
_cell_angle_alpha   90.001
_cell_angle_beta   94.286
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.565
_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
  Na  Na0  1  0.286  0.996  0.747  1.0
  Na  Na1  1  0.286  0.504  0.747  1.0
  Na  Na2  1  0.714  0.496  0.253  1.0
  Na  Na3  1  0.714  0.004  0.253  1.0
  Li  Li4  1  0.878  0.250  0.876  1.0
  Li  Li5  1  0.122  0.750  0.123  1.0
  Mn  Mn6  1  0.203  0.250  0.358  1.0
  Mn  Mn7  1  0.797  0.750  0.642  1.0
  P  P8  1  0.717  0.250  0.591  1.0
  P  P9  1  0.283  0.750  0.409  1.0
  C  C10  1  0.762  0.750  0.943  1.0
  C  C11  1  0.238  0.250  0.057  1.0
  O  O12  1  0.268  0.250  0.913  1.0
  O  O13  1  0.732  0.750  0.087  1.0
  O  O14  1  0.993  0.750  0.899  1.0
  O  O15  1  0.007  0.250  0.101  1.0
  O  O16  1  0.570  0.750  0.843  1.0
  O  O17  1  0.430  0.250  0.157  1.0
  O  O18  1  0.172  0.750  0.567  1.0
  O  O19  1  0.828  0.250  0.433  1.0
  O  O20  1  0.422  0.250  0.568  1.0
  O  O21  1  0.578  0.750  0.432  1.0
  O  O22  1  0.807  0.070  0.688  1.0
  O  O23  1  0.807  0.430  0.688  1.0
  O  O24  1  0.193  0.570  0.312  1.0
  O  O25  1  0.193  0.930  0.312  1.0
[/CIF]
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