The material described by Li2CuPO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. 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 Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), 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(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li2CuP tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Cu(1), and one P(1) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(6)Li3P tetrahedra, and corners with two equivalent O(5)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 distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(6)Li3P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Cu(1), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li2CuP tetrahedra. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li2CuP tetrahedra. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.157
_cell_length_b   5.052
_cell_length_c   5.451
_cell_angle_alpha   89.647
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.572
_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  0.000  0.509  0.846  1.0
  Li  Li1  1  0.253  0.509  0.327  1.0
  Li  Li2  1  0.500  0.005  0.155  1.0
  Li  Li3  1  0.747  0.509  0.327  1.0
  Cu  Cu4  1  0.241  0.996  0.659  1.0
  Cu  Cu5  1  0.759  0.996  0.659  1.0
  P  P6  1  0.000  0.005  0.175  1.0
  P  P7  1  0.500  0.500  0.834  1.0
  O  O8  1  0.000  0.119  0.909  1.0
  O  O9  1  0.000  0.697  0.178  1.0
  O  O10  1  0.210  0.114  0.303  1.0
  O  O11  1  0.292  0.590  0.689  1.0
  O  O12  1  0.500  0.192  0.847  1.0
  O  O13  1  0.500  0.612  0.099  1.0
  O  O14  1  0.708  0.590  0.689  1.0
  O  O15  1  0.790  0.114  0.303  1.0
[/CIF]
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The material described by Li2CuPO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. 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 Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. Cu(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), 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(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Cu(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li2CuP tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Cu(1), and one P(1) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(6)Li3P tetrahedra, and corners with two equivalent O(5)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 distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(6)Li3P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Cu(1), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li2CuP tetrahedra. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li2CuP tetrahedra. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.157
_cell_length_b   5.052
_cell_length_c   5.451
_cell_angle_alpha   89.647
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.572
_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  0.000  0.509  0.846  1.0
  Li  Li1  1  0.253  0.509  0.327  1.0
  Li  Li2  1  0.500  0.005  0.155  1.0
  Li  Li3  1  0.747  0.509  0.327  1.0
  Cu  Cu4  1  0.241  0.996  0.659  1.0
  Cu  Cu5  1  0.759  0.996  0.659  1.0
  P  P6  1  0.000  0.005  0.175  1.0
  P  P7  1  0.500  0.500  0.834  1.0
  O  O8  1  0.000  0.119  0.909  1.0
  O  O9  1  0.000  0.697  0.178  1.0
  O  O10  1  0.210  0.114  0.303  1.0
  O  O11  1  0.292  0.590  0.689  1.0
  O  O12  1  0.500  0.192  0.847  1.0
  O  O13  1  0.500  0.612  0.099  1.0
  O  O14  1  0.708  0.590  0.689  1.0
  O  O15  1  0.790  0.114  0.303  1.0
[/CIF]
.