The material structure described by LiCuPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(15), one O(16), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(4)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(12), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(11), one O(13), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(4)O4 tetrahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(14), one O(2), and one O(8) atom to form distorted CuO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Cu(2)O4 tetrahedra, and  an edgeedge with one Cu(3)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(12), one O(14), one O(6), and one O(7) atom to form CuO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(14), one O(6), and one O(8) atom to form CuO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one O(13), one O(3), one O(5), and one O(9) atom to form distorted CuO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(3), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Cu(4)O4 tetrahedra. In the second P site, P(2) is bonded to one O(11), one O(14), one O(15), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Cu(4)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(3) and one P(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(2) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Cu(4), and one P(1) atom to form edge-sharing OLi2CuP tetrahedra. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(4), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Cu(2), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar 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(1), one Cu(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Li(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted tetrahedral geometry to one Li(3), one Cu(1), one Cu(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(4), one Cu(4), and one P(4) atom to form distorted edge-sharing OLi2CuP trigonal pyramids. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Li(1), one Li(4), 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   5.211
_cell_length_b   6.249
_cell_length_c   10.506
_cell_angle_alpha   89.825
_cell_angle_beta   89.404
_cell_angle_gamma   89.844
_symmetry_Int_Tables_number   1
_cell_volume   342.080
_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  0.805  0.025  0.330  1.0
  Li  Li1  1  0.333  0.481  0.168  1.0
  Li  Li2  1  0.177  0.013  0.657  1.0
  Li  Li3  1  0.806  0.478  0.335  1.0
  Cu  Cu4  1  0.275  0.748  0.919  1.0
  Cu  Cu5  1  0.713  0.005  0.836  1.0
  Cu  Cu6  1  0.689  0.479  0.824  1.0
  Cu  Cu7  1  0.205  0.751  0.412  1.0
  P  P8  1  0.316  0.250  0.423  1.0
  P  P9  1  0.811  0.751  0.095  1.0
  P  P10  1  0.193  0.253  0.924  1.0
  P  P11  1  0.683  0.751  0.583  1.0
  O  O12  1  0.760  0.543  0.654  1.0
  O  O13  1  0.112  0.730  0.082  1.0
  O  O14  1  0.199  0.454  0.350  1.0
  O  O15  1  0.236  0.255  0.561  1.0
  O  O16  1  0.387  0.776  0.579  1.0
  O  O17  1  0.892  0.255  0.904  1.0
  O  O18  1  0.801  0.941  0.662  1.0
  O  O19  1  0.300  0.458  0.849  1.0
  O  O20  1  0.191  0.045  0.358  1.0
  O  O21  1  0.272  0.250  0.060  1.0
  O  O22  1  0.699  0.553  0.160  1.0
  O  O23  1  0.291  0.049  0.847  1.0
  O  O24  1  0.797  0.749  0.446  1.0
  O  O25  1  0.710  0.752  0.947  1.0
  O  O26  1  0.739  0.959  0.158  1.0
  O  O27  1  0.606  0.250  0.398  1.0
[/CIF]
.
The material structure described by LiCuPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(15), one O(16), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(4)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(12), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(11), one O(13), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(4)O4 tetrahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(12), one O(14), one O(2), and one O(8) atom to form distorted CuO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Cu(2)O4 tetrahedra, and  an edgeedge with one Cu(3)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(12), one O(14), one O(6), and one O(7) atom to form CuO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(14), one O(6), and one O(8) atom to form CuO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cu(1)O4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one O(13), one O(3), one O(5), and one O(9) atom to form distorted CuO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(3), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Cu(4)O4 tetrahedra. In the second P site, P(2) is bonded to one O(11), one O(14), one O(15), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Cu(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Cu(4)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(3) and one P(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one P(2) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Cu(4), and one P(1) atom to form edge-sharing OLi2CuP tetrahedra. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(4), and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Cu(2), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar 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(1), one Cu(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Li(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted tetrahedral geometry to one Li(3), one Cu(1), one Cu(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(4), one Cu(4), and one P(4) atom to form distorted edge-sharing OLi2CuP trigonal pyramids. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Li(1), one Li(4), 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   5.211
_cell_length_b   6.249
_cell_length_c   10.506
_cell_angle_alpha   89.825
_cell_angle_beta   89.404
_cell_angle_gamma   89.844
_symmetry_Int_Tables_number   1
_cell_volume   342.080
_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  0.805  0.025  0.330  1.0
  Li  Li1  1  0.333  0.481  0.168  1.0
  Li  Li2  1  0.177  0.013  0.657  1.0
  Li  Li3  1  0.806  0.478  0.335  1.0
  Cu  Cu4  1  0.275  0.748  0.919  1.0
  Cu  Cu5  1  0.713  0.005  0.836  1.0
  Cu  Cu6  1  0.689  0.479  0.824  1.0
  Cu  Cu7  1  0.205  0.751  0.412  1.0
  P  P8  1  0.316  0.250  0.423  1.0
  P  P9  1  0.811  0.751  0.095  1.0
  P  P10  1  0.193  0.253  0.924  1.0
  P  P11  1  0.683  0.751  0.583  1.0
  O  O12  1  0.760  0.543  0.654  1.0
  O  O13  1  0.112  0.730  0.082  1.0
  O  O14  1  0.199  0.454  0.350  1.0
  O  O15  1  0.236  0.255  0.561  1.0
  O  O16  1  0.387  0.776  0.579  1.0
  O  O17  1  0.892  0.255  0.904  1.0
  O  O18  1  0.801  0.941  0.662  1.0
  O  O19  1  0.300  0.458  0.849  1.0
  O  O20  1  0.191  0.045  0.358  1.0
  O  O21  1  0.272  0.250  0.060  1.0
  O  O22  1  0.699  0.553  0.160  1.0
  O  O23  1  0.291  0.049  0.847  1.0
  O  O24  1  0.797  0.749  0.446  1.0
  O  O25  1  0.710  0.752  0.947  1.0
  O  O26  1  0.739  0.959  0.158  1.0
  O  O27  1  0.606  0.250  0.398  1.0
[/CIF]
.