The crystal structure described by LiCuPO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(5), one O(7), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form CuO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(3), one O(6), one O(7), and two equivalent O(8) atoms to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O5 trigonal bipyramids, and  an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O4 tetrahedra and  a cornercorner with one Cu(2)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O5 trigonal bipyramids, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Cu(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cu(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.094
_cell_length_b   7.989
_cell_length_c   8.583
_cell_angle_alpha   82.245
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   346.080
_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  0.440  0.962  0.918  1.0
  Li  Li1  1  0.529  0.449  0.691  1.0
  Li  Li2  1  0.029  0.551  0.309  1.0
  Li  Li3  1  0.940  0.038  0.082  1.0
  Cu  Cu4  1  0.020  0.819  0.591  1.0
  Cu  Cu5  1  0.442  0.591  0.092  1.0
  Cu  Cu6  1  0.942  0.409  0.908  1.0
  Cu  Cu7  1  0.520  0.181  0.409  1.0
  P  P8  1  0.534  0.784  0.396  1.0
  P  P9  1  0.941  0.726  0.958  1.0
  P  P10  1  0.441  0.274  0.042  1.0
  P  P11  1  0.034  0.216  0.604  1.0
  O  O12  1  0.539  0.971  0.321  1.0
  O  O13  1  0.383  0.759  0.556  1.0
  O  O14  1  0.232  0.774  0.974  1.0
  O  O15  1  0.762  0.865  0.995  1.0
  O  O16  1  0.819  0.713  0.429  1.0
  O  O17  1  0.888  0.664  0.795  1.0
  O  O18  1  0.388  0.673  0.288  1.0
  O  O19  1  0.890  0.559  0.080  1.0
  O  O20  1  0.390  0.441  0.920  1.0
  O  O21  1  0.888  0.327  0.712  1.0
  O  O22  1  0.388  0.336  0.205  1.0
  O  O23  1  0.319  0.287  0.571  1.0
  O  O24  1  0.262  0.135  0.005  1.0
  O  O25  1  0.732  0.226  0.026  1.0
  O  O26  1  0.883  0.241  0.444  1.0
  O  O27  1  0.039  0.029  0.679  1.0
[/CIF]
.
The crystal structure described by LiCuPO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(5), one O(7), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form CuO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(3), one O(6), one O(7), and two equivalent O(8) atoms to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O5 trigonal bipyramids, and  an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cu(1)O4 tetrahedra and  a cornercorner with one Cu(2)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O5 trigonal bipyramids, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Cu(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Cu(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.094
_cell_length_b   7.989
_cell_length_c   8.583
_cell_angle_alpha   82.245
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   346.080
_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  0.440  0.962  0.918  1.0
  Li  Li1  1  0.529  0.449  0.691  1.0
  Li  Li2  1  0.029  0.551  0.309  1.0
  Li  Li3  1  0.940  0.038  0.082  1.0
  Cu  Cu4  1  0.020  0.819  0.591  1.0
  Cu  Cu5  1  0.442  0.591  0.092  1.0
  Cu  Cu6  1  0.942  0.409  0.908  1.0
  Cu  Cu7  1  0.520  0.181  0.409  1.0
  P  P8  1  0.534  0.784  0.396  1.0
  P  P9  1  0.941  0.726  0.958  1.0
  P  P10  1  0.441  0.274  0.042  1.0
  P  P11  1  0.034  0.216  0.604  1.0
  O  O12  1  0.539  0.971  0.321  1.0
  O  O13  1  0.383  0.759  0.556  1.0
  O  O14  1  0.232  0.774  0.974  1.0
  O  O15  1  0.762  0.865  0.995  1.0
  O  O16  1  0.819  0.713  0.429  1.0
  O  O17  1  0.888  0.664  0.795  1.0
  O  O18  1  0.388  0.673  0.288  1.0
  O  O19  1  0.890  0.559  0.080  1.0
  O  O20  1  0.390  0.441  0.920  1.0
  O  O21  1  0.888  0.327  0.712  1.0
  O  O22  1  0.388  0.336  0.205  1.0
  O  O23  1  0.319  0.287  0.571  1.0
  O  O24  1  0.262  0.135  0.005  1.0
  O  O25  1  0.732  0.226  0.026  1.0
  O  O26  1  0.883  0.241  0.444  1.0
  O  O27  1  0.039  0.029  0.679  1.0
[/CIF]
.