The material structure described by Li2CuPO4 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are eight 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 Li(4)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. 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 Li(4)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. 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(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(4), one O(6), one O(7), and one O(9) 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(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fifth Li site, Li(5) 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 Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(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(8)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(12), one O(16), one O(6), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Cu(1)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(4)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Cu(1)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(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(12), one O(14), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)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(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) 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 Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)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 Cu(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(13), and one O(16) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)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 Cu(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(11), one O(13), one O(15), and one O(2) 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(8)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 Li(7)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one O(14), one O(16), one O(4), 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(8)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(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent P(1)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(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(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent Cu(4)O4 tetrahedra. 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(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. 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 Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Li(8)O4 tetrahedra. 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 Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(2) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(10)LiCu2P tetrahedra, and corners with two equivalent O(13)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(15)Li2CuP tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(5), one Li(8), and one P(1) atom to form OLi3P tetrahedra that share  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(14)Li2CuP tetrahedra, corners with two equivalent O(12)Li3P tetrahedra, and corners with two equivalent O(7)Li3P tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Cu(4), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(9)Li2CuP tetrahedra, and corners with two equivalent O(16)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), one Li(5), one Li(7), and one P(2) atom to form OLi3P tetrahedra that share  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(15)Li2CuP tetrahedra, and corners with two equivalent O(2)Li2CuP tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Li(6), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(9)Li2CuP tetrahedra, and corners with two equivalent O(16)LiCu2P tetrahedra. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Li(5), and one P(3) atom to form OLi3P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra, corners with two equivalent O(14)Li2CuP tetrahedra, corners with two equivalent O(12)Li3P tetrahedra, and corners with two equivalent O(3)Li3P tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Cu(1), and one P(4) atom to form OLi2CuP tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(10)LiCu2P tetrahedra, and corners with two equivalent O(13)LiCu2P tetrahedra. In the ninth O site, O(9) is bonded to one Li(4), one Li(6), one Cu(4), and one P(4) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, and corners with two equivalent O(16)LiCu2P tetrahedra. In the tenth O site, O(10) is bonded to one Li(7), one Cu(1), one Cu(2), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, and corners with two equivalent O(13)LiCu2P tetrahedra. In the eleventh O site, O(11) is bonded to one Li(3), one Li(7), one Cu(3), and one P(3) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(15)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one Li(8), and one P(3) atom to form distorted OLi3P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(14)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(7)Li3P tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, and corners with two equivalent O(10)LiCu2P tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(8), one Cu(4), and one P(3) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(12)Li3P tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(7)Li3P tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(6), one Cu(2), one Cu(4), and one P(1) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, and corners with two equivalent O(9)Li2CuP tetrahedra. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   6.188
_cell_length_c   10.088
_cell_angle_alpha   90.033
_cell_angle_beta   90.031
_cell_angle_gamma   90.337
_symmetry_Int_Tables_number   1
_cell_volume   338.876
_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  0.152  0.000  0.747  1.0
  Li  Li1  1  0.156  0.001  0.246  1.0
  Li  Li2  1  0.329  0.754  0.495  1.0
  Li  Li3  1  0.326  0.753  0.998  1.0
  Li  Li4  1  0.673  0.746  0.245  1.0
  Li  Li5  1  0.846  0.500  0.997  1.0
  Li  Li6  1  0.846  0.499  0.495  1.0
  Li  Li7  1  0.675  0.254  0.245  1.0
  Cu  Cu8  1  0.660  0.745  0.753  1.0
  Cu  Cu9  1  0.659  0.256  0.749  1.0
  Cu  Cu10  1  0.340  0.243  0.496  1.0
  Cu  Cu11  1  0.332  0.244  0.999  1.0
  P  P12  1  0.828  0.996  0.006  1.0
  P  P13  1  0.830  0.995  0.492  1.0
  P  P14  1  0.172  0.505  0.250  1.0
  P  P15  1  0.171  0.505  0.748  1.0
  O  O16  1  0.840  1.000  0.648  1.0
  O  O17  1  0.100  0.986  0.439  1.0
  O  O18  1  0.828  0.999  0.160  1.0
  O  O19  1  0.095  0.986  0.949  1.0
  O  O20  1  0.683  0.792  0.443  1.0
  O  O21  1  0.681  0.791  0.958  1.0
  O  O22  1  0.312  0.709  0.195  1.0
  O  O23  1  0.304  0.711  0.692  1.0
  O  O24  1  0.165  0.513  0.903  1.0
  O  O25  1  0.906  0.502  0.688  1.0
  O  O26  1  0.171  0.512  0.405  1.0
  O  O27  1  0.901  0.501  0.198  1.0
  O  O28  1  0.299  0.291  0.703  1.0
  O  O29  1  0.312  0.295  0.205  1.0
  O  O30  1  0.705  0.207  0.440  1.0
  O  O31  1  0.703  0.210  0.956  1.0
[/CIF]
.
The material structure described by Li2CuPO4 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are eight 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 Li(4)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. 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 Li(4)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. 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(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(4), one O(6), one O(7), and one O(9) 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(5)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fifth Li site, Li(5) 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 Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(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(8)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(12), one O(16), one O(6), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Cu(1)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(4)O4 tetrahedra, corners with two equivalent Cu(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(10), one O(11), one O(15), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Cu(1)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(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(12), one O(14), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)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(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent Cu sites. In the first Cu site, Cu(1) 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 Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)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 Cu(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(13), and one O(16) atom to form CuO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)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 Cu(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(11), one O(13), one O(15), and one O(2) 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(8)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 Li(7)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one O(14), one O(16), one O(4), 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(8)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(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent P(1)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(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(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent Cu(4)O4 tetrahedra. 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(5)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Cu(1)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. 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 Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Li(8)O4 tetrahedra. 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 Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Cu(3)O4 tetrahedra,  a cornercorner with one Cu(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(2) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(10)LiCu2P tetrahedra, and corners with two equivalent O(13)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(15)Li2CuP tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(5), one Li(8), and one P(1) atom to form OLi3P tetrahedra that share  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(14)Li2CuP tetrahedra, corners with two equivalent O(12)Li3P tetrahedra, and corners with two equivalent O(7)Li3P tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Cu(4), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, corners with two equivalent O(9)Li2CuP tetrahedra, and corners with two equivalent O(16)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), one Li(5), one Li(7), and one P(2) atom to form OLi3P tetrahedra that share  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(15)Li2CuP tetrahedra, and corners with two equivalent O(2)Li2CuP tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Li(6), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(9)Li2CuP tetrahedra, and corners with two equivalent O(16)LiCu2P tetrahedra. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Li(5), and one P(3) atom to form OLi3P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra, corners with two equivalent O(14)Li2CuP tetrahedra, corners with two equivalent O(12)Li3P tetrahedra, and corners with two equivalent O(3)Li3P tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Cu(1), and one P(4) atom to form OLi2CuP tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, corners with two equivalent O(10)LiCu2P tetrahedra, and corners with two equivalent O(13)LiCu2P tetrahedra. In the ninth O site, O(9) is bonded to one Li(4), one Li(6), one Cu(4), and one P(4) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, and corners with two equivalent O(16)LiCu2P tetrahedra. In the tenth O site, O(10) is bonded to one Li(7), one Cu(1), one Cu(2), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, and corners with two equivalent O(13)LiCu2P tetrahedra. In the eleventh O site, O(11) is bonded to one Li(3), one Li(7), one Cu(3), and one P(3) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(8)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(7)Li3P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(15)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one Li(8), and one P(3) atom to form distorted OLi3P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(6)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(5)Li3P tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(14)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(7)Li3P tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(1), one Cu(2), one Cu(3), and one P(4) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(1)LiCu2P tetrahedra, and corners with two equivalent O(10)LiCu2P tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(8), one Cu(4), and one P(3) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(11)Li2CuP tetrahedra,  a cornercorner with one O(15)Li2CuP tetrahedra,  a cornercorner with one O(2)Li2CuP tetrahedra,  a cornercorner with one O(4)Li2CuP tetrahedra,  a cornercorner with one O(9)Li2CuP tetrahedra,  a cornercorner with one O(16)LiCu2P tetrahedra, corners with two equivalent O(12)Li3P tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(7)Li3P tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(11)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, and corners with two equivalent O(5)Li3P tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(6), one Cu(2), one Cu(4), and one P(1) atom to form distorted OLiCu2P tetrahedra that share  a cornercorner with one O(14)Li2CuP tetrahedra,  a cornercorner with one O(12)Li3P tetrahedra,  a cornercorner with one O(3)Li3P tetrahedra,  a cornercorner with one O(1)LiCu2P tetrahedra,  a cornercorner with one O(10)LiCu2P tetrahedra,  a cornercorner with one O(13)LiCu2P tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(6)Li2CuP tetrahedra, and corners with two equivalent O(9)Li2CuP tetrahedra. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   6.188
_cell_length_c   10.088
_cell_angle_alpha   90.033
_cell_angle_beta   90.031
_cell_angle_gamma   90.337
_symmetry_Int_Tables_number   1
_cell_volume   338.876
_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  0.152  0.000  0.747  1.0
  Li  Li1  1  0.156  0.001  0.246  1.0
  Li  Li2  1  0.329  0.754  0.495  1.0
  Li  Li3  1  0.326  0.753  0.998  1.0
  Li  Li4  1  0.673  0.746  0.245  1.0
  Li  Li5  1  0.846  0.500  0.997  1.0
  Li  Li6  1  0.846  0.499  0.495  1.0
  Li  Li7  1  0.675  0.254  0.245  1.0
  Cu  Cu8  1  0.660  0.745  0.753  1.0
  Cu  Cu9  1  0.659  0.256  0.749  1.0
  Cu  Cu10  1  0.340  0.243  0.496  1.0
  Cu  Cu11  1  0.332  0.244  0.999  1.0
  P  P12  1  0.828  0.996  0.006  1.0
  P  P13  1  0.830  0.995  0.492  1.0
  P  P14  1  0.172  0.505  0.250  1.0
  P  P15  1  0.171  0.505  0.748  1.0
  O  O16  1  0.840  1.000  0.648  1.0
  O  O17  1  0.100  0.986  0.439  1.0
  O  O18  1  0.828  0.999  0.160  1.0
  O  O19  1  0.095  0.986  0.949  1.0
  O  O20  1  0.683  0.792  0.443  1.0
  O  O21  1  0.681  0.791  0.958  1.0
  O  O22  1  0.312  0.709  0.195  1.0
  O  O23  1  0.304  0.711  0.692  1.0
  O  O24  1  0.165  0.513  0.903  1.0
  O  O25  1  0.906  0.502  0.688  1.0
  O  O26  1  0.171  0.512  0.405  1.0
  O  O27  1  0.901  0.501  0.198  1.0
  O  O28  1  0.299  0.291  0.703  1.0
  O  O29  1  0.312  0.295  0.205  1.0
  O  O30  1  0.705  0.207  0.440  1.0
  O  O31  1  0.703  0.210  0.956  1.0
[/CIF]
.