The material structure described by LiCu2PO4 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(1), one O(13), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Cu(8)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(14), one O(2), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Cu(8)O4 trigonal pyramid, and corners with two equivalent Cu(6)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(12), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 trigonal pyramid, and corners with two equivalent Cu(6)O4 trigonal pyramids. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), one O(6), one O(7), and one O(9) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent Cu(8)O4 trigonal pyramids. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Cu(4)O4 trigonal pyramid. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(16), one O(6), and one O(9) atom. In the fourth Cu site, Cu(4) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Cu(6)O4 trigonal pyramid. In the fifth Cu site, Cu(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(10), one O(13), and one O(16) atom. In the sixth Cu site, Cu(6) is bonded to one O(12), one O(14), one O(15), and one O(3) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 trigonal pyramid, and  a cornercorner with one Cu(8)O4 trigonal pyramid. In the seventh Cu site, Cu(7) is bonded to one O(11), one O(13), one O(15), and one O(2) atom to form distorted CuO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Cu(6)O4 trigonal pyramid, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the eighth Cu site, Cu(8) is bonded to one O(14), one O(16), one O(4), and one O(9) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  a cornercorner with one Cu(6)O4 trigonal pyramid. 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(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(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra,  a cornercorner with one Cu(6)O4 trigonal pyramid, and corners with two equivalent Cu(8)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(1), one O(15), one O(2), and one O(5) 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(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra,  a cornercorner with one Cu(6)O4 trigonal pyramid, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the third P site, P(3) is bonded to one O(11), one O(12), one O(14), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Cu(4)O4 trigonal pyramid,  a cornercorner with one Cu(8)O4 trigonal pyramid, and corners with two equivalent Cu(6)O4 trigonal pyramids. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Cu(4)O4 trigonal pyramid, and  a cornercorner with one Cu(8)O4 trigonal pyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cu(2), one Cu(5), and one P(2) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, and  a cornercorner with one O(5)Li2CuP trigonal pyramid. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Cu(7), and one P(2) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Cu(6), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, and  a cornercorner with one O(5)Li2CuP trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Cu(1), one Cu(8), and one P(1) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(3)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, and corners with two equivalent O(9)Cu3P tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Cu(4), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(3)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra, and corners with two equivalent O(11)LiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like 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 to one Li(2), one Li(4), one Cu(1), and one P(3) atom to form OLi2CuP tetrahedra that share  a cornercorner with one O(9)Cu3P tetrahedra,  a cornercorner with one O(11)LiCu2P tetrahedra,  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, and  a cornercorner with one O(5)Li2CuP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Cu(2), and one P(4) atom to form OLi2CuP tetrahedra that share  a cornercorner with one O(9)Cu3P tetrahedra,  a cornercorner with one O(11)LiCu2P tetrahedra,  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, and  a cornercorner with one O(5)Li2CuP trigonal pyramid. In the ninth O site, O(9) is bonded to one Cu(1), one Cu(3), one Cu(8), and one P(4) atom to form distorted OCu3P tetrahedra that share  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, and corners with two equivalent O(4)LiCu2P tetrahedra. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Cu(2), one Cu(4), one Cu(5), and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Cu(4), one Cu(7), and one P(3) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, and corners with two equivalent O(5)Li2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Cu(3), one Cu(6), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Cu(5), one Cu(7), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(9)Cu3P tetrahedra,  a cornercorner with one O(11)LiCu2P tetrahedra,  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, and corners with two equivalent O(1)LiCu2P tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), one Cu(6), one Cu(8), and one P(3) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(9)Cu3P tetrahedra,  a cornercorner with one O(11)LiCu2P tetrahedra,  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, and corners with two equivalent O(7)Li2CuP tetrahedra. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Cu(4), one Cu(6), one Cu(7), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Cu(3), one Cu(5), one Cu(8), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   6.263
_cell_length_c   10.247
_cell_angle_alpha   89.042
_cell_angle_beta   89.327
_cell_angle_gamma   88.819
_symmetry_Int_Tables_number   1
_cell_volume   357.150
_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  0.147  0.008  0.251  1.0
  Li  Li1  1  0.154  0.998  0.750  1.0
  Li  Li2  1  0.327  0.247  0.505  1.0
  Li  Li3  1  0.684  0.248  0.754  1.0
  Cu  Cu4  1  0.341  0.275  0.989  1.0
  Cu  Cu5  1  0.654  0.282  0.256  1.0
  Cu  Cu6  1  0.750  0.511  0.012  1.0
  Cu  Cu7  1  0.751  0.508  0.510  1.0
  Cu  Cu8  1  0.646  0.702  0.272  1.0
  Cu  Cu9  1  0.655  0.707  0.776  1.0
  Cu  Cu10  1  0.370  0.733  0.498  1.0
  Cu  Cu11  1  0.367  0.719  0.990  1.0
  P  P12  1  0.850  0.005  1.000  1.0
  P  P13  1  0.842  0.013  0.503  1.0
  P  P14  1  0.178  0.491  0.740  1.0
  P  P15  1  0.178  0.502  0.251  1.0
  O  O16  1  0.839  0.012  0.351  1.0
  O  O17  1  0.103  0.014  0.555  1.0
  O  O18  1  0.843  0.002  0.848  1.0
  O  O19  1  0.110  0.001  0.053  1.0
  O  O20  1  0.690  0.207  0.556  1.0
  O  O21  1  0.708  0.207  0.050  1.0
  O  O22  1  0.322  0.288  0.788  1.0
  O  O23  1  0.304  0.296  0.308  1.0
  O  O24  1  0.170  0.499  0.100  1.0
  O  O25  1  0.917  0.504  0.307  1.0
  O  O26  1  0.180  0.496  0.589  1.0
  O  O27  1  0.915  0.480  0.793  1.0
  O  O28  1  0.294  0.716  0.294  1.0
  O  O29  1  0.292  0.704  0.789  1.0
  O  O30  1  0.710  0.812  0.561  1.0
  O  O31  1  0.708  0.813  0.060  1.0
[/CIF]
.
The material structure described by LiCu2PO4 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(1), one O(13), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Cu(8)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(14), one O(2), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Cu(8)O4 trigonal pyramid, and corners with two equivalent Cu(6)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(12), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 trigonal pyramid, and corners with two equivalent Cu(6)O4 trigonal pyramids. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), one O(6), one O(7), and one O(9) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent Cu(8)O4 trigonal pyramids. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Cu(4)O4 trigonal pyramid. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(16), one O(6), and one O(9) atom. In the fourth Cu site, Cu(4) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Cu(6)O4 trigonal pyramid. In the fifth Cu site, Cu(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(10), one O(13), and one O(16) atom. In the sixth Cu site, Cu(6) is bonded to one O(12), one O(14), one O(15), and one O(3) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 trigonal pyramid, and  a cornercorner with one Cu(8)O4 trigonal pyramid. In the seventh Cu site, Cu(7) is bonded to one O(11), one O(13), one O(15), and one O(2) atom to form distorted CuO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Cu(6)O4 trigonal pyramid, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the eighth Cu site, Cu(8) is bonded to one O(14), one O(16), one O(4), and one O(9) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  a cornercorner with one Cu(6)O4 trigonal pyramid. 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(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(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra,  a cornercorner with one Cu(6)O4 trigonal pyramid, and corners with two equivalent Cu(8)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(1), one O(15), one O(2), and one O(5) 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(4)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra,  a cornercorner with one Cu(6)O4 trigonal pyramid, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the third P site, P(3) is bonded to one O(11), one O(12), one O(14), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Cu(4)O4 trigonal pyramid,  a cornercorner with one Cu(8)O4 trigonal pyramid, and corners with two equivalent Cu(6)O4 trigonal pyramids. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Cu(4)O4 trigonal pyramid, and  a cornercorner with one Cu(8)O4 trigonal pyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cu(2), one Cu(5), and one P(2) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, and  a cornercorner with one O(5)Li2CuP trigonal pyramid. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Cu(7), and one P(2) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Cu(6), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, and  a cornercorner with one O(5)Li2CuP trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Cu(1), one Cu(8), and one P(1) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(3)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, and corners with two equivalent O(9)Cu3P tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Cu(4), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(3)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra, and corners with two equivalent O(11)LiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like 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 to one Li(2), one Li(4), one Cu(1), and one P(3) atom to form OLi2CuP tetrahedra that share  a cornercorner with one O(9)Cu3P tetrahedra,  a cornercorner with one O(11)LiCu2P tetrahedra,  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(14)LiCu2P tetrahedra, and  a cornercorner with one O(5)Li2CuP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Cu(2), and one P(4) atom to form OLi2CuP tetrahedra that share  a cornercorner with one O(9)Cu3P tetrahedra,  a cornercorner with one O(11)LiCu2P tetrahedra,  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(13)LiCu2P tetrahedra, and  a cornercorner with one O(5)Li2CuP trigonal pyramid. In the ninth O site, O(9) is bonded to one Cu(1), one Cu(3), one Cu(8), and one P(4) atom to form distorted OCu3P tetrahedra that share  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, and corners with two equivalent O(4)LiCu2P tetrahedra. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Cu(2), one Cu(4), one Cu(5), and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Cu(4), one Cu(7), and one P(3) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(7)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra,  a cornercorner with one O(14)LiCu2P tetrahedra, and corners with two equivalent O(5)Li2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Cu(3), one Cu(6), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Li(1), one Cu(5), one Cu(7), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(9)Cu3P tetrahedra,  a cornercorner with one O(11)LiCu2P tetrahedra,  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, and corners with two equivalent O(1)LiCu2P tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), one Cu(6), one Cu(8), and one P(3) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(9)Cu3P tetrahedra,  a cornercorner with one O(11)LiCu2P tetrahedra,  a cornercorner with one O(4)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP tetrahedra, and corners with two equivalent O(7)Li2CuP tetrahedra. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Cu(4), one Cu(6), one Cu(7), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Cu(3), one Cu(5), one Cu(8), and one P(1) atom. is represented by the CIF card [CIF]
data_LiCu2PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   6.263
_cell_length_c   10.247
_cell_angle_alpha   89.042
_cell_angle_beta   89.327
_cell_angle_gamma   88.819
_symmetry_Int_Tables_number   1
_cell_volume   357.150
_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  0.147  0.008  0.251  1.0
  Li  Li1  1  0.154  0.998  0.750  1.0
  Li  Li2  1  0.327  0.247  0.505  1.0
  Li  Li3  1  0.684  0.248  0.754  1.0
  Cu  Cu4  1  0.341  0.275  0.989  1.0
  Cu  Cu5  1  0.654  0.282  0.256  1.0
  Cu  Cu6  1  0.750  0.511  0.012  1.0
  Cu  Cu7  1  0.751  0.508  0.510  1.0
  Cu  Cu8  1  0.646  0.702  0.272  1.0
  Cu  Cu9  1  0.655  0.707  0.776  1.0
  Cu  Cu10  1  0.370  0.733  0.498  1.0
  Cu  Cu11  1  0.367  0.719  0.990  1.0
  P  P12  1  0.850  0.005  1.000  1.0
  P  P13  1  0.842  0.013  0.503  1.0
  P  P14  1  0.178  0.491  0.740  1.0
  P  P15  1  0.178  0.502  0.251  1.0
  O  O16  1  0.839  0.012  0.351  1.0
  O  O17  1  0.103  0.014  0.555  1.0
  O  O18  1  0.843  0.002  0.848  1.0
  O  O19  1  0.110  0.001  0.053  1.0
  O  O20  1  0.690  0.207  0.556  1.0
  O  O21  1  0.708  0.207  0.050  1.0
  O  O22  1  0.322  0.288  0.788  1.0
  O  O23  1  0.304  0.296  0.308  1.0
  O  O24  1  0.170  0.499  0.100  1.0
  O  O25  1  0.917  0.504  0.307  1.0
  O  O26  1  0.180  0.496  0.589  1.0
  O  O27  1  0.915  0.480  0.793  1.0
  O  O28  1  0.294  0.716  0.294  1.0
  O  O29  1  0.292  0.704  0.789  1.0
  O  O30  1  0.710  0.812  0.561  1.0
  O  O31  1  0.708  0.813  0.060  1.0
[/CIF]
.