The structure described by LiCu2PO4 crystallizes in the tetragonal I-4 space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent O(1) atoms to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent O(1) atoms to form distorted CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. O(1) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra. is represented by the CIF file [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.340
_cell_length_b   5.340
_cell_length_c   5.340
_cell_angle_alpha   130.056
_cell_angle_beta   130.056
_cell_angle_gamma   73.317
_symmetry_Int_Tables_number   1
_cell_volume   87.078
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Cu  Cu1  1  0.250  0.750  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  P  P3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.319  0.290  0.396  1.0
  O  O5  1  0.894  0.923  0.604  1.0
  O  O6  1  0.710  0.106  0.029  1.0
  O  O7  1  0.077  0.681  0.971  1.0
[/CIF]
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The structure described by LiCu2PO4 crystallizes in the tetragonal I-4 space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent O(1) atoms to form CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent O(1) atoms to form distorted CuO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. O(1) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra. is represented by the CIF file [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.340
_cell_length_b   5.340
_cell_length_c   5.340
_cell_angle_alpha   130.056
_cell_angle_beta   130.056
_cell_angle_gamma   73.317
_symmetry_Int_Tables_number   1
_cell_volume   87.078
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Cu  Cu1  1  0.250  0.750  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  P  P3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.319  0.290  0.396  1.0
  O  O5  1  0.894  0.923  0.604  1.0
  O  O6  1  0.710  0.106  0.029  1.0
  O  O7  1  0.077  0.681  0.971  1.0
[/CIF]
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