The material described by LiCuPO4 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form CuO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with three equivalent Cu(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and corners with three equivalent Cu(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Li(2), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   8.306
_cell_length_c   8.690
_cell_angle_alpha   70.092
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.261
_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  0.839  0.094  0.020  1.0
  Li  Li1  1  0.324  0.268  0.495  1.0
  Li  Li2  1  0.161  0.594  0.020  1.0
  Li  Li3  1  0.676  0.768  0.495  1.0
  Cu  Cu4  1  0.672  0.997  0.747  1.0
  Cu  Cu5  1  0.813  0.330  0.271  1.0
  Cu  Cu6  1  0.328  0.497  0.747  1.0
  Cu  Cu7  1  0.187  0.830  0.271  1.0
  P  P8  1  0.327  0.222  0.137  1.0
  P  P9  1  0.834  0.371  0.631  1.0
  P  P10  1  0.673  0.722  0.137  1.0
  P  P11  1  0.166  0.871  0.631  1.0
  O  O12  1  0.195  0.064  0.113  1.0
  O  O13  1  0.313  0.023  0.658  1.0
  O  O14  1  0.627  0.188  0.164  1.0
  O  O15  1  0.204  0.261  0.285  1.0
  O  O16  1  0.812  0.209  0.785  1.0
  O  O17  1  0.707  0.326  0.487  1.0
  O  O18  1  0.805  0.564  0.113  1.0
  O  O19  1  0.127  0.421  0.588  1.0
  O  O20  1  0.272  0.380  0.982  1.0
  O  O21  1  0.687  0.523  0.658  1.0
  O  O22  1  0.373  0.688  0.164  1.0
  O  O23  1  0.796  0.761  0.285  1.0
  O  O24  1  0.188  0.709  0.785  1.0
  O  O25  1  0.293  0.826  0.487  1.0
  O  O26  1  0.873  0.921  0.588  1.0
  O  O27  1  0.728  0.880  0.982  1.0
[/CIF]
.
The material described by LiCuPO4 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form CuO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with three equivalent Cu(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and corners with three equivalent Cu(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Li(2), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Cu(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   8.306
_cell_length_c   8.690
_cell_angle_alpha   70.092
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.261
_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  0.839  0.094  0.020  1.0
  Li  Li1  1  0.324  0.268  0.495  1.0
  Li  Li2  1  0.161  0.594  0.020  1.0
  Li  Li3  1  0.676  0.768  0.495  1.0
  Cu  Cu4  1  0.672  0.997  0.747  1.0
  Cu  Cu5  1  0.813  0.330  0.271  1.0
  Cu  Cu6  1  0.328  0.497  0.747  1.0
  Cu  Cu7  1  0.187  0.830  0.271  1.0
  P  P8  1  0.327  0.222  0.137  1.0
  P  P9  1  0.834  0.371  0.631  1.0
  P  P10  1  0.673  0.722  0.137  1.0
  P  P11  1  0.166  0.871  0.631  1.0
  O  O12  1  0.195  0.064  0.113  1.0
  O  O13  1  0.313  0.023  0.658  1.0
  O  O14  1  0.627  0.188  0.164  1.0
  O  O15  1  0.204  0.261  0.285  1.0
  O  O16  1  0.812  0.209  0.785  1.0
  O  O17  1  0.707  0.326  0.487  1.0
  O  O18  1  0.805  0.564  0.113  1.0
  O  O19  1  0.127  0.421  0.588  1.0
  O  O20  1  0.272  0.380  0.982  1.0
  O  O21  1  0.687  0.523  0.658  1.0
  O  O22  1  0.373  0.688  0.164  1.0
  O  O23  1  0.796  0.761  0.285  1.0
  O  O24  1  0.188  0.709  0.785  1.0
  O  O25  1  0.293  0.826  0.487  1.0
  O  O26  1  0.873  0.921  0.588  1.0
  O  O27  1  0.728  0.880  0.982  1.0
[/CIF]
.