The compound described by LiCu2PO4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with four equivalent Cu(1)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 distorted 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), and two equivalent O(4) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(2)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 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 second O site, O(2) 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 third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra and corners with four equivalent O(2)LiCu2P tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.184
_cell_length_b   5.422
_cell_length_c   6.265
_cell_angle_alpha   88.856
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.058
_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  1.000  0.328  0.999  1.0
  Li  Li1  1  0.500  0.672  0.001  1.0
  Cu  Cu2  1  0.496  0.196  0.745  1.0
  Cu  Cu3  1  0.996  0.804  0.255  1.0
  Cu  Cu4  1  0.490  0.666  0.498  1.0
  Cu  Cu5  1  0.990  0.334  0.502  1.0
  P  P6  1  0.999  0.827  0.762  1.0
  P  P7  1  0.499  0.173  0.238  1.0
  O  O8  1  0.906  0.099  0.768  1.0
  O  O9  1  0.299  0.813  0.763  1.0
  O  O10  1  0.888  0.680  0.959  1.0
  O  O11  1  0.388  0.320  0.041  1.0
  O  O12  1  0.799  0.187  0.237  1.0
  O  O13  1  0.406  0.901  0.232  1.0
  O  O14  1  0.394  0.298  0.445  1.0
  O  O15  1  0.894  0.702  0.555  1.0
[/CIF]
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The compound described by LiCu2PO4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with four equivalent Cu(1)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 distorted 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), and two equivalent O(4) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(2)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 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 second O site, O(2) 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 third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra and corners with four equivalent O(2)LiCu2P tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), two equivalent Cu(2), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.184
_cell_length_b   5.422
_cell_length_c   6.265
_cell_angle_alpha   88.856
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.058
_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  1.000  0.328  0.999  1.0
  Li  Li1  1  0.500  0.672  0.001  1.0
  Cu  Cu2  1  0.496  0.196  0.745  1.0
  Cu  Cu3  1  0.996  0.804  0.255  1.0
  Cu  Cu4  1  0.490  0.666  0.498  1.0
  Cu  Cu5  1  0.990  0.334  0.502  1.0
  P  P6  1  0.999  0.827  0.762  1.0
  P  P7  1  0.499  0.173  0.238  1.0
  O  O8  1  0.906  0.099  0.768  1.0
  O  O9  1  0.299  0.813  0.763  1.0
  O  O10  1  0.888  0.680  0.959  1.0
  O  O11  1  0.388  0.320  0.041  1.0
  O  O12  1  0.799  0.187  0.237  1.0
  O  O13  1  0.406  0.901  0.232  1.0
  O  O14  1  0.394  0.298  0.445  1.0
  O  O15  1  0.894  0.702  0.555  1.0
[/CIF]
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