The material described by Na3LiCuCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Cu(1) is bonded in a 2-coordinate geometry to one O(2), one O(6), and two equivalent O(4) atoms. 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(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(2), and one C(1) atom to form distorted corner-sharing ONa4C trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Na(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Li(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Na(2), two equivalent Li(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Na(2), two equivalent Li(1), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na3LiCuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.436
_cell_length_b   5.159
_cell_length_c   9.879
_cell_angle_alpha   89.558
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.005
_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  0.750  0.229  0.911  1.0
  Na  Na1  1  0.017  0.757  0.760  1.0
  Na  Na2  1  0.483  0.757  0.760  1.0
  Na  Na3  1  0.517  0.243  0.240  1.0
  Na  Na4  1  0.983  0.243  0.240  1.0
  Na  Na5  1  0.250  0.771  0.089  1.0
  Li  Li6  1  0.000  0.000  0.500  1.0
  Li  Li7  1  0.500  0.000  0.500  1.0
  Cu  Cu8  1  0.250  0.280  0.665  1.0
  Cu  Cu9  1  0.750  0.720  0.335  1.0
  P  P10  1  0.750  0.344  0.592  1.0
  P  P11  1  0.250  0.656  0.408  1.0
  C  C12  1  0.250  0.268  0.954  1.0
  C  C13  1  0.750  0.732  0.046  1.0
  O  O14  1  0.750  0.734  0.914  1.0
  O  O15  1  0.250  0.490  0.889  1.0
  O  O16  1  0.250  0.049  0.889  1.0
  O  O17  1  0.944  0.229  0.669  1.0
  O  O18  1  0.556  0.229  0.669  1.0
  O  O19  1  0.250  0.778  0.553  1.0
  O  O20  1  0.750  0.642  0.592  1.0
  O  O21  1  0.250  0.358  0.408  1.0
  O  O22  1  0.750  0.222  0.447  1.0
  O  O23  1  0.056  0.771  0.331  1.0
  O  O24  1  0.444  0.771  0.331  1.0
  O  O25  1  0.750  0.951  0.111  1.0
  O  O26  1  0.750  0.510  0.111  1.0
  O  O27  1  0.250  0.266  0.086  1.0
[/CIF]
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The material described by Na3LiCuCPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Cu(1) is bonded in a 2-coordinate geometry to one O(2), one O(6), and two equivalent O(4) atoms. 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(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Na(2), and one C(1) atom to form distorted corner-sharing ONa4C trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Na(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Li(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Na(2), two equivalent Li(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Na(2), two equivalent Li(1), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na3LiCuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.436
_cell_length_b   5.159
_cell_length_c   9.879
_cell_angle_alpha   89.558
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.005
_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  0.750  0.229  0.911  1.0
  Na  Na1  1  0.017  0.757  0.760  1.0
  Na  Na2  1  0.483  0.757  0.760  1.0
  Na  Na3  1  0.517  0.243  0.240  1.0
  Na  Na4  1  0.983  0.243  0.240  1.0
  Na  Na5  1  0.250  0.771  0.089  1.0
  Li  Li6  1  0.000  0.000  0.500  1.0
  Li  Li7  1  0.500  0.000  0.500  1.0
  Cu  Cu8  1  0.250  0.280  0.665  1.0
  Cu  Cu9  1  0.750  0.720  0.335  1.0
  P  P10  1  0.750  0.344  0.592  1.0
  P  P11  1  0.250  0.656  0.408  1.0
  C  C12  1  0.250  0.268  0.954  1.0
  C  C13  1  0.750  0.732  0.046  1.0
  O  O14  1  0.750  0.734  0.914  1.0
  O  O15  1  0.250  0.490  0.889  1.0
  O  O16  1  0.250  0.049  0.889  1.0
  O  O17  1  0.944  0.229  0.669  1.0
  O  O18  1  0.556  0.229  0.669  1.0
  O  O19  1  0.250  0.778  0.553  1.0
  O  O20  1  0.750  0.642  0.592  1.0
  O  O21  1  0.250  0.358  0.408  1.0
  O  O22  1  0.750  0.222  0.447  1.0
  O  O23  1  0.056  0.771  0.331  1.0
  O  O24  1  0.444  0.771  0.331  1.0
  O  O25  1  0.750  0.951  0.111  1.0
  O  O26  1  0.750  0.510  0.111  1.0
  O  O27  1  0.250  0.266  0.086  1.0
[/CIF]
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