The material described by Li2CuPO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, 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 two equivalent Li(2)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Li site, Li(2) 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 two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. 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 two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(2)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 Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)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 Li(2), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.917
_cell_length_b   5.166
_cell_length_c   7.972
_cell_angle_alpha   50.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.860
_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  0.836  0.698  0.999  1.0
  Li  Li1  1  0.073  0.445  0.256  1.0
  Li  Li2  1  0.573  0.555  0.244  1.0
  Li  Li3  1  0.336  0.302  0.501  1.0
  Li  Li4  1  0.164  0.302  0.001  1.0
  Li  Li5  1  0.927  0.555  0.744  1.0
  Li  Li6  1  0.427  0.445  0.756  1.0
  Li  Li7  1  0.664  0.698  0.499  1.0
  Cu  Cu8  1  0.829  0.214  0.499  1.0
  Cu  Cu9  1  0.171  0.786  0.501  1.0
  Cu  Cu10  1  0.329  0.786  0.001  1.0
  Cu  Cu11  1  0.671  0.214  0.999  1.0
  P  P12  1  0.087  0.049  0.753  1.0
  P  P13  1  0.587  0.951  0.747  1.0
  P  P14  1  0.413  0.049  0.253  1.0
  P  P15  1  0.913  0.951  0.247  1.0
  O  O16  1  0.044  0.064  0.249  1.0
  O  O17  1  0.918  0.661  0.235  1.0
  O  O18  1  0.848  0.265  0.038  1.0
  O  O19  1  0.456  0.064  0.749  1.0
  O  O20  1  0.659  0.827  0.955  1.0
  O  O21  1  0.544  0.936  0.251  1.0
  O  O22  1  0.082  0.339  0.765  1.0
  O  O23  1  0.956  0.936  0.751  1.0
  O  O24  1  0.152  0.735  0.962  1.0
  O  O25  1  0.582  0.661  0.735  1.0
  O  O26  1  0.652  0.265  0.538  1.0
  O  O27  1  0.159  0.173  0.545  1.0
  O  O28  1  0.841  0.827  0.455  1.0
  O  O29  1  0.348  0.735  0.462  1.0
  O  O30  1  0.418  0.339  0.265  1.0
  O  O31  1  0.341  0.173  0.045  1.0
[/CIF]
.
The material described by Li2CuPO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, 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 two equivalent Li(2)O4 tetrahedra, corners with four equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Li site, Li(2) 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 two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. 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 two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(2)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 Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)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 Li(2), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(1), and one P(1) atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.917
_cell_length_b   5.166
_cell_length_c   7.972
_cell_angle_alpha   50.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.860
_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  0.836  0.698  0.999  1.0
  Li  Li1  1  0.073  0.445  0.256  1.0
  Li  Li2  1  0.573  0.555  0.244  1.0
  Li  Li3  1  0.336  0.302  0.501  1.0
  Li  Li4  1  0.164  0.302  0.001  1.0
  Li  Li5  1  0.927  0.555  0.744  1.0
  Li  Li6  1  0.427  0.445  0.756  1.0
  Li  Li7  1  0.664  0.698  0.499  1.0
  Cu  Cu8  1  0.829  0.214  0.499  1.0
  Cu  Cu9  1  0.171  0.786  0.501  1.0
  Cu  Cu10  1  0.329  0.786  0.001  1.0
  Cu  Cu11  1  0.671  0.214  0.999  1.0
  P  P12  1  0.087  0.049  0.753  1.0
  P  P13  1  0.587  0.951  0.747  1.0
  P  P14  1  0.413  0.049  0.253  1.0
  P  P15  1  0.913  0.951  0.247  1.0
  O  O16  1  0.044  0.064  0.249  1.0
  O  O17  1  0.918  0.661  0.235  1.0
  O  O18  1  0.848  0.265  0.038  1.0
  O  O19  1  0.456  0.064  0.749  1.0
  O  O20  1  0.659  0.827  0.955  1.0
  O  O21  1  0.544  0.936  0.251  1.0
  O  O22  1  0.082  0.339  0.765  1.0
  O  O23  1  0.956  0.936  0.751  1.0
  O  O24  1  0.152  0.735  0.962  1.0
  O  O25  1  0.582  0.661  0.735  1.0
  O  O26  1  0.652  0.265  0.538  1.0
  O  O27  1  0.159  0.173  0.545  1.0
  O  O28  1  0.841  0.827  0.455  1.0
  O  O29  1  0.348  0.735  0.462  1.0
  O  O30  1  0.418  0.339  0.265  1.0
  O  O31  1  0.341  0.173  0.045  1.0
[/CIF]
.