The structure described by Li2CuPO4 crystallizes in the monoclinic Pm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), and one O(5) 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 P(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(10), one O(8), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and edges with two equivalent Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(6), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and edges with two equivalent Li(5)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), one O(6), and one O(7) 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(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(12), one O(7), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded to one O(1), one O(12), one O(2), and one O(5) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(11), one O(9), and two equivalent O(3) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(10), one O(8), and two equivalent O(3) atoms 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(5)O4 tetrahedra, and corners with four equivalent Li(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the fourth P site, P(4) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with four equivalent Cu(2)O4 trigonal pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(4) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Cu(2), and one P(4) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra, corners with two equivalent O(5)Li2CuP trigonal pyramids, and corners with two equivalent O(4)Li3P trigonal pyramids. In the third O site, O(3) is bonded to one Li(3), one Li(5), one Cu(3), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra, corners with two equivalent O(6)Li3P tetrahedra, corners with two equivalent O(8)Li3P tetrahedra,  a cornercorner with one O(10)Li3P trigonal pyramid,  a cornercorner with one O(4)Li3P trigonal pyramid, and corners with two equivalent O(3)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(5), and one P(4) atom to form distorted OLi3P trigonal pyramids that share corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(2)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP trigonal pyramids, and edges with two equivalent O(6)Li3P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cu(2), and one P(3) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(2)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP trigonal pyramids, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(5), and one P(1) atom to form OLi3P tetrahedra that share  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(2)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(6)Li3P tetrahedra, corners with two equivalent O(3)Li2CuP trigonal pyramids, and  an edgeedge with one O(4)Li3P trigonal pyramid. In the seventh O site, O(7) is bonded to two equivalent Li(5), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with four equivalent O(6)Li3P tetrahedra, corners with two equivalent O(3)Li2CuP trigonal pyramids, and corners with two equivalent O(4)Li3P trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(2), two equivalent Li(3), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra, corners with two equivalent O(5)Li2CuP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and corners with four equivalent O(3)Li2CuP trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Li(3), one Cu(3), and one P(3) atom. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(1), and one P(2) atom to form distorted OLi3P trigonal pyramids that share corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, corners with two equivalent O(3)Li2CuP trigonal pyramids, and edges with two equivalent O(5)Li2CuP trigonal pyramids. In the eleventh O site, O(11) is bonded to two equivalent Li(1), one Cu(3), and one P(3) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and corners with four equivalent O(5)Li2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Cu(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.204
_cell_length_b   5.132
_cell_length_c   10.859
_cell_angle_alpha   89.361
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.710
_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  0.253  0.204  0.339  1.0
  Li  Li1  1  0.747  0.204  0.339  1.0
  Li  Li2  1  0.000  0.804  0.427  1.0
  Li  Li3  1  0.751  0.802  0.658  1.0
  Li  Li4  1  0.000  0.696  0.923  1.0
  Li  Li5  1  0.744  0.303  0.838  1.0
  Li  Li6  1  0.256  0.303  0.838  1.0
  Li  Li7  1  0.249  0.802  0.658  1.0
  Cu  Cu8  1  0.500  0.225  0.119  1.0
  Cu  Cu9  1  0.697  0.749  0.168  1.0
  Cu  Cu10  1  0.303  0.749  0.168  1.0
  Cu  Cu11  1  0.500  0.248  0.607  1.0
  P  P12  1  0.500  0.796  0.894  1.0
  P  P13  1  0.000  0.311  0.585  1.0
  P  P14  1  0.500  0.691  0.414  1.0
  P  P15  1  0.000  0.190  0.083  1.0
  O  O16  1  0.199  0.284  0.160  1.0
  O  O17  1  0.801  0.284  0.160  1.0
  O  O18  1  0.000  0.886  0.078  1.0
  O  O19  1  0.200  0.202  0.658  1.0
  O  O20  1  0.000  0.306  0.951  1.0
  O  O21  1  0.291  0.806  0.351  1.0
  O  O22  1  0.708  0.697  0.828  1.0
  O  O23  1  0.292  0.697  0.828  1.0
  O  O24  1  0.500  0.098  0.899  1.0
  O  O25  1  0.800  0.202  0.658  1.0
  O  O26  1  0.000  0.613  0.586  1.0
  O  O27  1  0.500  0.770  0.551  1.0
  O  O28  1  0.000  0.207  0.452  1.0
  O  O29  1  0.500  0.390  0.404  1.0
  O  O30  1  0.709  0.806  0.351  1.0
  O  O31  1  0.500  0.671  0.026  1.0
[/CIF]
.
The structure described by Li2CuPO4 crystallizes in the monoclinic Pm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), and one O(5) 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 P(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(10), one O(8), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and edges with two equivalent Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(6), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 trigonal pyramids, and edges with two equivalent Li(5)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), one O(6), and one O(7) 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(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(12), one O(7), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded to one O(1), one O(12), one O(2), and one O(5) atom to form distorted CuO4 trigonal pyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(11), one O(9), and two equivalent O(3) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(10), one O(8), and two equivalent O(3) atoms 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(5)O4 tetrahedra, and corners with four equivalent Li(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 trigonal pyramids. In the fourth P site, P(4) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with four equivalent Cu(2)O4 trigonal pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(4) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Cu(2), and one P(4) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra, corners with two equivalent O(5)Li2CuP trigonal pyramids, and corners with two equivalent O(4)Li3P trigonal pyramids. In the third O site, O(3) is bonded to one Li(3), one Li(5), one Cu(3), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(7)Li2CuP tetrahedra, corners with two equivalent O(6)Li3P tetrahedra, corners with two equivalent O(8)Li3P tetrahedra,  a cornercorner with one O(10)Li3P trigonal pyramid,  a cornercorner with one O(4)Li3P trigonal pyramid, and corners with two equivalent O(3)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(5), and one P(4) atom to form distorted OLi3P trigonal pyramids that share corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(2)LiCu2P tetrahedra, corners with two equivalent O(3)Li2CuP trigonal pyramids, and edges with two equivalent O(6)Li3P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cu(2), and one P(3) atom to form distorted OLi2CuP trigonal pyramids that share  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(2)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP trigonal pyramids, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(5), and one P(1) atom to form OLi3P tetrahedra that share  a cornercorner with one O(8)Li3P tetrahedra,  a cornercorner with one O(2)LiCu2P tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(6)Li3P tetrahedra, corners with two equivalent O(3)Li2CuP trigonal pyramids, and  an edgeedge with one O(4)Li3P trigonal pyramid. In the seventh O site, O(7) is bonded to two equivalent Li(5), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with four equivalent O(6)Li3P tetrahedra, corners with two equivalent O(3)Li2CuP trigonal pyramids, and corners with two equivalent O(4)Li3P trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(2), two equivalent Li(3), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra, corners with two equivalent O(5)Li2CuP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and corners with four equivalent O(3)Li2CuP trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Li(3), one Cu(3), and one P(3) atom. In the tenth O site, O(10) is bonded to one Li(2), two equivalent Li(1), and one P(2) atom to form distorted OLi3P trigonal pyramids that share corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(8)Li3P tetrahedra, corners with two equivalent O(3)Li2CuP trigonal pyramids, and edges with two equivalent O(5)Li2CuP trigonal pyramids. In the eleventh O site, O(11) is bonded to two equivalent Li(1), one Cu(3), and one P(3) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and corners with four equivalent O(5)Li2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Cu(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.204
_cell_length_b   5.132
_cell_length_c   10.859
_cell_angle_alpha   89.361
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.710
_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  0.253  0.204  0.339  1.0
  Li  Li1  1  0.747  0.204  0.339  1.0
  Li  Li2  1  0.000  0.804  0.427  1.0
  Li  Li3  1  0.751  0.802  0.658  1.0
  Li  Li4  1  0.000  0.696  0.923  1.0
  Li  Li5  1  0.744  0.303  0.838  1.0
  Li  Li6  1  0.256  0.303  0.838  1.0
  Li  Li7  1  0.249  0.802  0.658  1.0
  Cu  Cu8  1  0.500  0.225  0.119  1.0
  Cu  Cu9  1  0.697  0.749  0.168  1.0
  Cu  Cu10  1  0.303  0.749  0.168  1.0
  Cu  Cu11  1  0.500  0.248  0.607  1.0
  P  P12  1  0.500  0.796  0.894  1.0
  P  P13  1  0.000  0.311  0.585  1.0
  P  P14  1  0.500  0.691  0.414  1.0
  P  P15  1  0.000  0.190  0.083  1.0
  O  O16  1  0.199  0.284  0.160  1.0
  O  O17  1  0.801  0.284  0.160  1.0
  O  O18  1  0.000  0.886  0.078  1.0
  O  O19  1  0.200  0.202  0.658  1.0
  O  O20  1  0.000  0.306  0.951  1.0
  O  O21  1  0.291  0.806  0.351  1.0
  O  O22  1  0.708  0.697  0.828  1.0
  O  O23  1  0.292  0.697  0.828  1.0
  O  O24  1  0.500  0.098  0.899  1.0
  O  O25  1  0.800  0.202  0.658  1.0
  O  O26  1  0.000  0.613  0.586  1.0
  O  O27  1  0.500  0.770  0.551  1.0
  O  O28  1  0.000  0.207  0.452  1.0
  O  O29  1  0.500  0.390  0.404  1.0
  O  O30  1  0.709  0.806  0.351  1.0
  O  O31  1  0.500  0.671  0.026  1.0
[/CIF]
.