The material described by Li2CuPO4 crystallizes in the trigonal P3_121 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a distorted bent 150 degrees geometry to two equivalent O(1) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.965
_cell_length_b   4.965
_cell_length_c   12.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   256.784
_cell_formula_units_Z   3
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
  Li  Li0  1  0.338  0.913  0.584  1.0
  Li  Li1  1  0.087  0.425  0.917  1.0
  Li  Li2  1  0.575  0.662  0.251  1.0
  Li  Li3  1  0.425  0.087  0.083  1.0
  Li  Li4  1  0.662  0.575  0.749  1.0
  Li  Li5  1  0.913  0.338  0.416  1.0
  Cu  Cu6  1  0.000  0.321  0.167  1.0
  Cu  Cu7  1  0.679  0.679  0.500  1.0
  Cu  Cu8  1  0.321  0.000  0.833  1.0
  P  P9  1  0.000  0.232  0.667  1.0
  P  P10  1  0.232  0.000  0.333  1.0
  P  P11  1  0.768  0.768  0.000  1.0
  O  O12  1  0.099  0.814  0.973  1.0
  O  O13  1  0.086  0.451  0.565  1.0
  O  O14  1  0.365  0.914  0.232  1.0
  O  O15  1  0.186  0.285  0.306  1.0
  O  O16  1  0.285  0.186  0.694  1.0
  O  O17  1  0.715  0.901  0.639  1.0
  O  O18  1  0.549  0.635  0.899  1.0
  O  O19  1  0.635  0.549  0.101  1.0
  O  O20  1  0.451  0.086  0.435  1.0
  O  O21  1  0.901  0.715  0.361  1.0
  O  O22  1  0.814  0.099  0.027  1.0
  O  O23  1  0.914  0.365  0.768  1.0
[/CIF]
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The material described by Li2CuPO4 crystallizes in the trigonal P3_121 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a distorted bent 150 degrees geometry to two equivalent O(1) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.965
_cell_length_b   4.965
_cell_length_c   12.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   256.784
_cell_formula_units_Z   3
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
  Li  Li0  1  0.338  0.913  0.584  1.0
  Li  Li1  1  0.087  0.425  0.917  1.0
  Li  Li2  1  0.575  0.662  0.251  1.0
  Li  Li3  1  0.425  0.087  0.083  1.0
  Li  Li4  1  0.662  0.575  0.749  1.0
  Li  Li5  1  0.913  0.338  0.416  1.0
  Cu  Cu6  1  0.000  0.321  0.167  1.0
  Cu  Cu7  1  0.679  0.679  0.500  1.0
  Cu  Cu8  1  0.321  0.000  0.833  1.0
  P  P9  1  0.000  0.232  0.667  1.0
  P  P10  1  0.232  0.000  0.333  1.0
  P  P11  1  0.768  0.768  0.000  1.0
  O  O12  1  0.099  0.814  0.973  1.0
  O  O13  1  0.086  0.451  0.565  1.0
  O  O14  1  0.365  0.914  0.232  1.0
  O  O15  1  0.186  0.285  0.306  1.0
  O  O16  1  0.285  0.186  0.694  1.0
  O  O17  1  0.715  0.901  0.639  1.0
  O  O18  1  0.549  0.635  0.899  1.0
  O  O19  1  0.635  0.549  0.101  1.0
  O  O20  1  0.451  0.086  0.435  1.0
  O  O21  1  0.901  0.715  0.361  1.0
  O  O22  1  0.814  0.099  0.027  1.0
  O  O23  1  0.914  0.365  0.768  1.0
[/CIF]
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