The structure described by Na2LiCuCPO7 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(5), one O(6), and two equivalent O(4) atoms. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. Cu(1) is bonded to one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form distorted CuO5 square pyramids 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(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O5 square pyramids. 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 Na(1), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(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 Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Na2LiCuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.676
_cell_length_b   5.206
_cell_length_c   8.814
_cell_angle_alpha   87.257
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.968
_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  0.004  0.736  0.740  1.0
  Na  Na1  1  0.496  0.736  0.740  1.0
  Na  Na2  1  0.504  0.264  0.260  1.0
  Na  Na3  1  0.996  0.264  0.260  1.0
  Li  Li4  1  0.750  0.161  0.879  1.0
  Li  Li5  1  0.250  0.839  0.121  1.0
  Cu  Cu6  1  0.250  0.220  0.647  1.0
  Cu  Cu7  1  0.750  0.780  0.353  1.0
  P  P8  1  0.750  0.307  0.586  1.0
  P  P9  1  0.250  0.693  0.414  1.0
  C  C10  1  0.250  0.268  0.946  1.0
  C  C11  1  0.750  0.732  0.054  1.0
  O  O12  1  0.750  0.784  0.909  1.0
  O  O13  1  0.250  0.069  0.858  1.0
  O  O14  1  0.250  0.498  0.888  1.0
  O  O15  1  0.933  0.233  0.689  1.0
  O  O16  1  0.567  0.233  0.689  1.0
  O  O17  1  0.250  0.825  0.566  1.0
  O  O18  1  0.750  0.608  0.555  1.0
  O  O19  1  0.250  0.392  0.445  1.0
  O  O20  1  0.750  0.175  0.434  1.0
  O  O21  1  0.433  0.767  0.311  1.0
  O  O22  1  0.067  0.767  0.311  1.0
  O  O23  1  0.750  0.502  0.112  1.0
  O  O24  1  0.750  0.931  0.142  1.0
  O  O25  1  0.250  0.216  0.091  1.0
[/CIF]
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The structure described by Na2LiCuCPO7 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(5), one O(6), and two equivalent O(4) atoms. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. Cu(1) is bonded to one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form distorted CuO5 square pyramids 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(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O5 square pyramids. 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 Na(1), one Li(1), and one C(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Li(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(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 Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Na2LiCuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.676
_cell_length_b   5.206
_cell_length_c   8.814
_cell_angle_alpha   87.257
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.968
_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  0.004  0.736  0.740  1.0
  Na  Na1  1  0.496  0.736  0.740  1.0
  Na  Na2  1  0.504  0.264  0.260  1.0
  Na  Na3  1  0.996  0.264  0.260  1.0
  Li  Li4  1  0.750  0.161  0.879  1.0
  Li  Li5  1  0.250  0.839  0.121  1.0
  Cu  Cu6  1  0.250  0.220  0.647  1.0
  Cu  Cu7  1  0.750  0.780  0.353  1.0
  P  P8  1  0.750  0.307  0.586  1.0
  P  P9  1  0.250  0.693  0.414  1.0
  C  C10  1  0.250  0.268  0.946  1.0
  C  C11  1  0.750  0.732  0.054  1.0
  O  O12  1  0.750  0.784  0.909  1.0
  O  O13  1  0.250  0.069  0.858  1.0
  O  O14  1  0.250  0.498  0.888  1.0
  O  O15  1  0.933  0.233  0.689  1.0
  O  O16  1  0.567  0.233  0.689  1.0
  O  O17  1  0.250  0.825  0.566  1.0
  O  O18  1  0.750  0.608  0.555  1.0
  O  O19  1  0.250  0.392  0.445  1.0
  O  O20  1  0.750  0.175  0.434  1.0
  O  O21  1  0.433  0.767  0.311  1.0
  O  O22  1  0.067  0.767  0.311  1.0
  O  O23  1  0.750  0.502  0.112  1.0
  O  O24  1  0.750  0.931  0.142  1.0
  O  O25  1  0.250  0.216  0.091  1.0
[/CIF]
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