The 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 distorted T-shaped geometry to one O(1), one O(2), and one O(6) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(7) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second Cu site, Cu(2) is bonded in a see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one P(1) 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(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one P(2) atom. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.763
_cell_length_b   4.894
_cell_length_c   7.433
_cell_angle_alpha   81.594
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.353
_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  0.308  0.700  0.217  1.0
  Li  Li1  1  0.755  0.351  0.247  1.0
  Li  Li2  1  0.255  0.649  0.753  1.0
  Li  Li3  1  0.808  0.300  0.783  1.0
  Cu  Cu4  1  0.998  0.871  0.060  1.0
  Cu  Cu5  1  0.161  0.087  0.460  1.0
  Cu  Cu6  1  0.661  0.913  0.540  1.0
  Cu  Cu7  1  0.498  0.129  0.940  1.0
  P  P8  1  0.197  0.229  0.045  1.0
  P  P9  1  0.901  0.768  0.446  1.0
  P  P10  1  0.401  0.232  0.554  1.0
  P  P11  1  0.697  0.771  0.955  1.0
  O  O12  1  0.338  0.091  0.094  1.0
  O  O13  1  0.207  0.544  0.018  1.0
  O  O14  1  0.619  0.884  0.112  1.0
  O  O15  1  0.101  0.107  0.211  1.0
  O  O16  1  0.914  0.638  0.267  1.0
  O  O17  1  0.292  0.406  0.430  1.0
  O  O18  1  0.831  0.057  0.408  1.0
  O  O19  1  0.539  0.218  0.455  1.0
  O  O20  1  0.039  0.782  0.545  1.0
  O  O21  1  0.331  0.943  0.592  1.0
  O  O22  1  0.792  0.594  0.570  1.0
  O  O23  1  0.414  0.362  0.733  1.0
  O  O24  1  0.601  0.893  0.789  1.0
  O  O25  1  0.119  0.116  0.888  1.0
  O  O26  1  0.707  0.456  0.982  1.0
  O  O27  1  0.838  0.909  0.906  1.0
[/CIF]
.
The 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 distorted T-shaped geometry to one O(1), one O(2), and one O(6) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(7) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second Cu site, Cu(2) is bonded in a see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one P(1) 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(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one P(2) atom. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.763
_cell_length_b   4.894
_cell_length_c   7.433
_cell_angle_alpha   81.594
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.353
_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  0.308  0.700  0.217  1.0
  Li  Li1  1  0.755  0.351  0.247  1.0
  Li  Li2  1  0.255  0.649  0.753  1.0
  Li  Li3  1  0.808  0.300  0.783  1.0
  Cu  Cu4  1  0.998  0.871  0.060  1.0
  Cu  Cu5  1  0.161  0.087  0.460  1.0
  Cu  Cu6  1  0.661  0.913  0.540  1.0
  Cu  Cu7  1  0.498  0.129  0.940  1.0
  P  P8  1  0.197  0.229  0.045  1.0
  P  P9  1  0.901  0.768  0.446  1.0
  P  P10  1  0.401  0.232  0.554  1.0
  P  P11  1  0.697  0.771  0.955  1.0
  O  O12  1  0.338  0.091  0.094  1.0
  O  O13  1  0.207  0.544  0.018  1.0
  O  O14  1  0.619  0.884  0.112  1.0
  O  O15  1  0.101  0.107  0.211  1.0
  O  O16  1  0.914  0.638  0.267  1.0
  O  O17  1  0.292  0.406  0.430  1.0
  O  O18  1  0.831  0.057  0.408  1.0
  O  O19  1  0.539  0.218  0.455  1.0
  O  O20  1  0.039  0.782  0.545  1.0
  O  O21  1  0.331  0.943  0.592  1.0
  O  O22  1  0.792  0.594  0.570  1.0
  O  O23  1  0.414  0.362  0.733  1.0
  O  O24  1  0.601  0.893  0.789  1.0
  O  O25  1  0.119  0.116  0.888  1.0
  O  O26  1  0.707  0.456  0.982  1.0
  O  O27  1  0.838  0.909  0.906  1.0
[/CIF]
.