The compound described by LiCu2PO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the second Cu site, Cu(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the third Cu site, Cu(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) 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 Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, corners with two equivalent Cu(3)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) 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 Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, corners with two equivalent Cu(3)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cu(1), one Cu(4), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cu(3), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Cu(1), one Cu(2), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, and corners with two equivalent O(1)LiCu2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(2) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Cu(1), one Cu(2), one Cu(4), and one P(2) atom to form distorted OCu3P tetrahedra that share corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cu(2), one Cu(3), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Cu(3), one Cu(4), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, and corners with two equivalent O(1)LiCu2P tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Cu(2), one Cu(3), one Cu(4), 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   5.170
_cell_length_b   5.505
_cell_length_c   6.211
_cell_angle_alpha   89.563
_cell_angle_beta   88.811
_cell_angle_gamma   88.128
_symmetry_Int_Tables_number   1
_cell_volume   176.635
_cell_formula_units_Z   2
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  0.499  0.151  0.003  1.0
  Li  Li1  1  0.512  0.677  0.249  1.0
  Cu  Cu2  1  0.968  0.362  0.273  1.0
  Cu  Cu3  1  0.004  0.753  0.509  1.0
  Cu  Cu4  1  0.565  0.650  0.718  1.0
  Cu  Cu5  1  0.972  0.370  0.734  1.0
  P  P6  1  0.015  0.844  0.006  1.0
  P  P7  1  0.485  0.170  0.496  1.0
  O  O8  1  0.113  0.107  0.004  1.0
  O  O9  1  0.715  0.838  0.008  1.0
  O  O10  1  0.129  0.702  0.206  1.0
  O  O11  1  0.580  0.315  0.292  1.0
  O  O12  1  0.187  0.167  0.501  1.0
  O  O13  1  0.597  0.905  0.483  1.0
  O  O14  1  0.580  0.286  0.711  1.0
  O  O15  1  0.137  0.702  0.807  1.0
[/CIF]
.
The compound described by LiCu2PO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the second Cu site, Cu(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the third Cu site, Cu(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form distorted CuO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and corners with two equivalent Cu(3)O4 trigonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) 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 Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, corners with two equivalent Cu(3)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) 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 Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, corners with two equivalent Cu(3)O4 trigonal pyramids, and corners with two equivalent Cu(4)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cu(1), one Cu(4), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cu(3), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Cu(1), one Cu(2), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, and corners with two equivalent O(1)LiCu2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cu(1), and one P(2) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Cu(1), one Cu(2), one Cu(4), and one P(2) atom to form distorted OCu3P tetrahedra that share corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(7)LiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Cu(2), one Cu(3), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Cu(3), one Cu(4), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(5)Cu3P tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, and corners with two equivalent O(1)LiCu2P tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Cu(2), one Cu(3), one Cu(4), 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   5.170
_cell_length_b   5.505
_cell_length_c   6.211
_cell_angle_alpha   89.563
_cell_angle_beta   88.811
_cell_angle_gamma   88.128
_symmetry_Int_Tables_number   1
_cell_volume   176.635
_cell_formula_units_Z   2
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  0.499  0.151  0.003  1.0
  Li  Li1  1  0.512  0.677  0.249  1.0
  Cu  Cu2  1  0.968  0.362  0.273  1.0
  Cu  Cu3  1  0.004  0.753  0.509  1.0
  Cu  Cu4  1  0.565  0.650  0.718  1.0
  Cu  Cu5  1  0.972  0.370  0.734  1.0
  P  P6  1  0.015  0.844  0.006  1.0
  P  P7  1  0.485  0.170  0.496  1.0
  O  O8  1  0.113  0.107  0.004  1.0
  O  O9  1  0.715  0.838  0.008  1.0
  O  O10  1  0.129  0.702  0.206  1.0
  O  O11  1  0.580  0.315  0.292  1.0
  O  O12  1  0.187  0.167  0.501  1.0
  O  O13  1  0.597  0.905  0.483  1.0
  O  O14  1  0.580  0.286  0.711  1.0
  O  O15  1  0.137  0.702  0.807  1.0
[/CIF]
.