The structure described by LiCuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(2), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(3)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(3), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O5 trigonal bipyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(8) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cu(3)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(5), and one O(6) atom. In the third Cu site, Cu(3) is bonded to one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and corners with two equivalent Cu(3)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(3)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(12), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and corners with two equivalent Cu(3)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one Cu(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(3), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Li(3), one Cu(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one P(3) atom. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.436
_cell_length_b   7.436
_cell_length_c   9.473
_cell_angle_alpha   88.475
_cell_angle_beta   88.475
_cell_angle_gamma   117.998
_symmetry_Int_Tables_number   1
_cell_volume   461.845
_cell_formula_units_Z   6
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  0.251  0.049  0.251  1.0
  Li  Li1  1  0.794  0.742  0.258  1.0
  Li  Li2  1  0.218  0.959  0.749  1.0
  Li  Li3  1  0.959  0.218  0.249  1.0
  Li  Li4  1  0.049  0.251  0.751  1.0
  Li  Li5  1  0.742  0.794  0.758  1.0
  Cu  Cu6  1  0.449  0.399  0.466  1.0
  Cu  Cu7  1  0.592  0.021  0.458  1.0
  Cu  Cu8  1  0.944  0.525  0.481  1.0
  Cu  Cu9  1  0.021  0.592  0.958  1.0
  Cu  Cu10  1  0.525  0.944  0.981  1.0
  Cu  Cu11  1  0.399  0.449  0.966  1.0
  P  P12  1  0.658  0.333  0.173  1.0
  P  P13  1  0.999  0.000  0.004  1.0
  P  P14  1  0.000  0.999  0.504  1.0
  P  P15  1  0.678  0.337  0.773  1.0
  P  P16  1  0.333  0.658  0.673  1.0
  P  P17  1  0.337  0.678  0.273  1.0
  O  O18  1  0.222  0.124  0.441  1.0
  O  O19  1  0.447  0.292  0.121  1.0
  O  O20  1  0.511  0.120  0.821  1.0
  O  O21  1  0.629  0.505  0.827  1.0
  O  O22  1  0.827  0.548  0.123  1.0
  O  O23  1  0.644  0.325  0.342  1.0
  O  O24  1  0.996  0.997  0.166  1.0
  O  O25  1  0.997  0.996  0.666  1.0
  O  O26  1  0.694  0.355  0.608  1.0
  O  O27  1  0.905  0.782  0.445  1.0
  O  O28  1  0.712  0.166  0.128  1.0
  O  O29  1  0.112  0.881  0.948  1.0
  O  O30  1  0.887  0.373  0.828  1.0
  O  O31  1  0.881  0.112  0.448  1.0
  O  O32  1  0.166  0.712  0.628  1.0
  O  O33  1  0.373  0.887  0.328  1.0
  O  O34  1  0.120  0.511  0.321  1.0
  O  O35  1  0.292  0.447  0.621  1.0
  O  O36  1  0.325  0.644  0.842  1.0
  O  O37  1  0.355  0.694  0.108  1.0
  O  O38  1  0.124  0.222  0.941  1.0
  O  O39  1  0.548  0.827  0.623  1.0
  O  O40  1  0.505  0.629  0.327  1.0
  O  O41  1  0.782  0.905  0.945  1.0
[/CIF]
.
The structure described by LiCuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(2), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(3)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(3), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(3)O5 trigonal bipyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(8) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cu(3)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(5), and one O(6) atom. In the third Cu site, Cu(3) is bonded to one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and corners with two equivalent Cu(3)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(3)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(12), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and corners with two equivalent Cu(3)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cu(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(3), one Cu(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(3), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Li(3), one Cu(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(1), one Cu(2), and one P(3) atom. is represented by the CIF card [CIF]
data_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.436
_cell_length_b   7.436
_cell_length_c   9.473
_cell_angle_alpha   88.475
_cell_angle_beta   88.475
_cell_angle_gamma   117.998
_symmetry_Int_Tables_number   1
_cell_volume   461.845
_cell_formula_units_Z   6
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  0.251  0.049  0.251  1.0
  Li  Li1  1  0.794  0.742  0.258  1.0
  Li  Li2  1  0.218  0.959  0.749  1.0
  Li  Li3  1  0.959  0.218  0.249  1.0
  Li  Li4  1  0.049  0.251  0.751  1.0
  Li  Li5  1  0.742  0.794  0.758  1.0
  Cu  Cu6  1  0.449  0.399  0.466  1.0
  Cu  Cu7  1  0.592  0.021  0.458  1.0
  Cu  Cu8  1  0.944  0.525  0.481  1.0
  Cu  Cu9  1  0.021  0.592  0.958  1.0
  Cu  Cu10  1  0.525  0.944  0.981  1.0
  Cu  Cu11  1  0.399  0.449  0.966  1.0
  P  P12  1  0.658  0.333  0.173  1.0
  P  P13  1  0.999  0.000  0.004  1.0
  P  P14  1  0.000  0.999  0.504  1.0
  P  P15  1  0.678  0.337  0.773  1.0
  P  P16  1  0.333  0.658  0.673  1.0
  P  P17  1  0.337  0.678  0.273  1.0
  O  O18  1  0.222  0.124  0.441  1.0
  O  O19  1  0.447  0.292  0.121  1.0
  O  O20  1  0.511  0.120  0.821  1.0
  O  O21  1  0.629  0.505  0.827  1.0
  O  O22  1  0.827  0.548  0.123  1.0
  O  O23  1  0.644  0.325  0.342  1.0
  O  O24  1  0.996  0.997  0.166  1.0
  O  O25  1  0.997  0.996  0.666  1.0
  O  O26  1  0.694  0.355  0.608  1.0
  O  O27  1  0.905  0.782  0.445  1.0
  O  O28  1  0.712  0.166  0.128  1.0
  O  O29  1  0.112  0.881  0.948  1.0
  O  O30  1  0.887  0.373  0.828  1.0
  O  O31  1  0.881  0.112  0.448  1.0
  O  O32  1  0.166  0.712  0.628  1.0
  O  O33  1  0.373  0.887  0.328  1.0
  O  O34  1  0.120  0.511  0.321  1.0
  O  O35  1  0.292  0.447  0.621  1.0
  O  O36  1  0.325  0.644  0.842  1.0
  O  O37  1  0.355  0.694  0.108  1.0
  O  O38  1  0.124  0.222  0.941  1.0
  O  O39  1  0.548  0.827  0.623  1.0
  O  O40  1  0.505  0.629  0.327  1.0
  O  O41  1  0.782  0.905  0.945  1.0
[/CIF]
.