The compound described by NaLi2MnCPO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(4) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(7) atom. Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. 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 in a tetrahedral geometry to one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Li(1), one Li(2), and one C(1) atom to form distorted corner-sharing ONaLi2C tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaLi2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.076
_cell_length_b   6.772
_cell_length_c   8.686
_cell_angle_alpha   90.001
_cell_angle_beta   93.160
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   298.131
_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  0.717  0.765  0.961  1.0
  C  C1  1  0.282  0.265  0.039  1.0
  Li  Li2  1  0.762  0.263  0.897  1.0
  Li  Li3  1  0.238  0.763  0.103  1.0
  Li  Li4  1  0.242  0.463  0.721  1.0
  Li  Li5  1  0.758  0.963  0.279  1.0
  Mn  Mn6  1  0.780  0.742  0.649  1.0
  Mn  Mn7  1  0.221  0.242  0.351  1.0
  Na  Na8  1  0.259  0.997  0.755  1.0
  Na  Na9  1  0.741  0.497  0.245  1.0
  O  O10  1  0.363  0.282  0.900  1.0
  O  O11  1  0.637  0.782  0.100  1.0
  O  O12  1  0.966  0.769  0.933  1.0
  O  O13  1  0.034  0.269  0.067  1.0
  O  O14  1  0.542  0.740  0.847  1.0
  O  O15  1  0.458  0.240  0.153  1.0
  O  O16  1  0.794  0.062  0.691  1.0
  O  O17  1  0.206  0.562  0.309  1.0
  O  O18  1  0.839  0.424  0.683  1.0
  O  O19  1  0.161  0.924  0.317  1.0
  O  O20  1  0.413  0.267  0.574  1.0
  O  O21  1  0.587  0.767  0.426  1.0
  O  O22  1  0.179  0.730  0.575  1.0
  O  O23  1  0.821  0.230  0.425  1.0
  P  P24  1  0.720  0.245  0.590  1.0
  P  P25  1  0.280  0.745  0.410  1.0
[/CIF]
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The compound described by NaLi2MnCPO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and two equivalent O(4) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(6), and one O(7) atom. Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. 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 in a tetrahedral geometry to one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Li(1), one Li(2), and one C(1) atom to form distorted corner-sharing ONaLi2C tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Li(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaLi2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.076
_cell_length_b   6.772
_cell_length_c   8.686
_cell_angle_alpha   90.001
_cell_angle_beta   93.160
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   298.131
_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  0.717  0.765  0.961  1.0
  C  C1  1  0.282  0.265  0.039  1.0
  Li  Li2  1  0.762  0.263  0.897  1.0
  Li  Li3  1  0.238  0.763  0.103  1.0
  Li  Li4  1  0.242  0.463  0.721  1.0
  Li  Li5  1  0.758  0.963  0.279  1.0
  Mn  Mn6  1  0.780  0.742  0.649  1.0
  Mn  Mn7  1  0.221  0.242  0.351  1.0
  Na  Na8  1  0.259  0.997  0.755  1.0
  Na  Na9  1  0.741  0.497  0.245  1.0
  O  O10  1  0.363  0.282  0.900  1.0
  O  O11  1  0.637  0.782  0.100  1.0
  O  O12  1  0.966  0.769  0.933  1.0
  O  O13  1  0.034  0.269  0.067  1.0
  O  O14  1  0.542  0.740  0.847  1.0
  O  O15  1  0.458  0.240  0.153  1.0
  O  O16  1  0.794  0.062  0.691  1.0
  O  O17  1  0.206  0.562  0.309  1.0
  O  O18  1  0.839  0.424  0.683  1.0
  O  O19  1  0.161  0.924  0.317  1.0
  O  O20  1  0.413  0.267  0.574  1.0
  O  O21  1  0.587  0.767  0.426  1.0
  O  O22  1  0.179  0.730  0.575  1.0
  O  O23  1  0.821  0.230  0.425  1.0
  P  P24  1  0.720  0.245  0.590  1.0
  P  P25  1  0.280  0.745  0.410  1.0
[/CIF]
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