The material described by LiCu2PO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.263
_cell_length_b   6.237
_cell_length_c   10.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   357.695
_cell_formula_units_Z   4
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  0.298  0.750  0.083  1.0
  Li  Li1  1  0.202  0.750  0.583  1.0
  Li  Li2  1  0.798  0.250  0.417  1.0
  Li  Li3  1  0.702  0.250  0.917  1.0
  Cu  Cu4  1  0.697  0.471  0.175  1.0
  Cu  Cu5  1  0.803  0.471  0.675  1.0
  Cu  Cu6  1  0.697  0.029  0.175  1.0
  Cu  Cu7  1  0.803  0.029  0.675  1.0
  Cu  Cu8  1  0.303  0.971  0.825  1.0
  Cu  Cu9  1  0.197  0.971  0.325  1.0
  Cu  Cu10  1  0.303  0.529  0.825  1.0
  Cu  Cu11  1  0.197  0.529  0.325  1.0
  P  P12  1  0.695  0.750  0.421  1.0
  P  P13  1  0.805  0.750  0.921  1.0
  P  P14  1  0.195  0.250  0.079  1.0
  P  P15  1  0.305  0.250  0.579  1.0
  O  O16  1  0.782  0.545  0.351  1.0
  O  O17  1  0.718  0.545  0.851  1.0
  O  O18  1  0.397  0.750  0.432  1.0
  O  O19  1  0.685  0.750  0.051  1.0
  O  O20  1  0.815  0.750  0.551  1.0
  O  O21  1  0.103  0.750  0.932  1.0
  O  O22  1  0.782  0.955  0.351  1.0
  O  O23  1  0.718  0.955  0.851  1.0
  O  O24  1  0.218  0.045  0.649  1.0
  O  O25  1  0.282  0.045  0.149  1.0
  O  O26  1  0.185  0.250  0.449  1.0
  O  O27  1  0.897  0.250  0.068  1.0
  O  O28  1  0.315  0.250  0.949  1.0
  O  O29  1  0.603  0.250  0.568  1.0
  O  O30  1  0.282  0.455  0.149  1.0
  O  O31  1  0.218  0.455  0.649  1.0
[/CIF]
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The material described by LiCu2PO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Cu(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.263
_cell_length_b   6.237
_cell_length_c   10.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   357.695
_cell_formula_units_Z   4
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  0.298  0.750  0.083  1.0
  Li  Li1  1  0.202  0.750  0.583  1.0
  Li  Li2  1  0.798  0.250  0.417  1.0
  Li  Li3  1  0.702  0.250  0.917  1.0
  Cu  Cu4  1  0.697  0.471  0.175  1.0
  Cu  Cu5  1  0.803  0.471  0.675  1.0
  Cu  Cu6  1  0.697  0.029  0.175  1.0
  Cu  Cu7  1  0.803  0.029  0.675  1.0
  Cu  Cu8  1  0.303  0.971  0.825  1.0
  Cu  Cu9  1  0.197  0.971  0.325  1.0
  Cu  Cu10  1  0.303  0.529  0.825  1.0
  Cu  Cu11  1  0.197  0.529  0.325  1.0
  P  P12  1  0.695  0.750  0.421  1.0
  P  P13  1  0.805  0.750  0.921  1.0
  P  P14  1  0.195  0.250  0.079  1.0
  P  P15  1  0.305  0.250  0.579  1.0
  O  O16  1  0.782  0.545  0.351  1.0
  O  O17  1  0.718  0.545  0.851  1.0
  O  O18  1  0.397  0.750  0.432  1.0
  O  O19  1  0.685  0.750  0.051  1.0
  O  O20  1  0.815  0.750  0.551  1.0
  O  O21  1  0.103  0.750  0.932  1.0
  O  O22  1  0.782  0.955  0.351  1.0
  O  O23  1  0.718  0.955  0.851  1.0
  O  O24  1  0.218  0.045  0.649  1.0
  O  O25  1  0.282  0.045  0.149  1.0
  O  O26  1  0.185  0.250  0.449  1.0
  O  O27  1  0.897  0.250  0.068  1.0
  O  O28  1  0.315  0.250  0.949  1.0
  O  O29  1  0.603  0.250  0.568  1.0
  O  O30  1  0.282  0.455  0.149  1.0
  O  O31  1  0.218  0.455  0.649  1.0
[/CIF]
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