The crystal structure described by LiCu2PO4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom 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 one O(1), one O(2), one O(3), and one O(4) atom 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 one O(1), one O(2), one O(3), and one O(4) atom 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 one O(1), one O(2), one O(3), and one O(4) atom 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. There are four inequivalent O sites. In the first O site, 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. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one P(1) atom. In the fourth O site, O(4) 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   5.372
_cell_length_b   5.191
_cell_length_c   8.127
_cell_angle_alpha   50.666
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.306
_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
  Li  Li0  1  0.182  0.989  0.004  1.0
  Li  Li1  1  0.818  0.989  0.504  1.0
  Cu  Cu2  1  0.814  0.479  0.004  1.0
  Cu  Cu3  1  0.293  0.249  0.253  1.0
  Cu  Cu4  1  0.186  0.479  0.504  1.0
  Cu  Cu5  1  0.707  0.249  0.753  1.0
  P  P6  1  0.678  0.736  0.255  1.0
  P  P7  1  0.322  0.736  0.755  1.0
  O  O8  1  0.826  0.030  0.054  1.0
  O  O9  1  0.404  0.849  0.240  1.0
  O  O10  1  0.688  0.428  0.267  1.0
  O  O11  1  0.805  0.657  0.456  1.0
  O  O12  1  0.174  0.030  0.554  1.0
  O  O13  1  0.596  0.849  0.740  1.0
  O  O14  1  0.312  0.428  0.767  1.0
  O  O15  1  0.195  0.657  0.956  1.0
[/CIF]
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The crystal structure described by LiCu2PO4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom 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 one O(1), one O(2), one O(3), and one O(4) atom 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 one O(1), one O(2), one O(3), and one O(4) atom 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 one O(1), one O(2), one O(3), and one O(4) atom 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. There are four inequivalent O sites. In the first O site, 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. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one Cu(2), and one P(1) atom. In the fourth O site, O(4) 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   5.372
_cell_length_b   5.191
_cell_length_c   8.127
_cell_angle_alpha   50.666
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.306
_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
  Li  Li0  1  0.182  0.989  0.004  1.0
  Li  Li1  1  0.818  0.989  0.504  1.0
  Cu  Cu2  1  0.814  0.479  0.004  1.0
  Cu  Cu3  1  0.293  0.249  0.253  1.0
  Cu  Cu4  1  0.186  0.479  0.504  1.0
  Cu  Cu5  1  0.707  0.249  0.753  1.0
  P  P6  1  0.678  0.736  0.255  1.0
  P  P7  1  0.322  0.736  0.755  1.0
  O  O8  1  0.826  0.030  0.054  1.0
  O  O9  1  0.404  0.849  0.240  1.0
  O  O10  1  0.688  0.428  0.267  1.0
  O  O11  1  0.805  0.657  0.456  1.0
  O  O12  1  0.174  0.030  0.554  1.0
  O  O13  1  0.596  0.849  0.740  1.0
  O  O14  1  0.312  0.428  0.767  1.0
  O  O15  1  0.195  0.657  0.956  1.0
[/CIF]
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