The compound described by Li2CuPO4 is beta beryllia-derived structured and 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(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share 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 Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)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(3)O4 tetrahedra, corners with two equivalent Li(4)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(3), one O(5), one O(6), and one O(8) 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(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)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(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share 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 Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(4), and one O(7) 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(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)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), 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 Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 tetrahedra. 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 Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 tetrahedra. There are eight 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(1) atom. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Cu(1), 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(8)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(6)Li3P tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, and corners with two equivalent O(6)Li3P 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(2)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(6)Li3P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Cu(2), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(6)Li3P tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, and corners with two equivalent O(3)Li3P tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Cu(1), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Cu(2), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(6)Li3P tetrahedra. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.067
_cell_length_b   5.383
_cell_length_c   6.243
_cell_angle_alpha   90.253
_cell_angle_beta   90.005
_cell_angle_gamma   90.311
_symmetry_Int_Tables_number   1
_cell_volume   170.274
_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  0.995  0.673  0.246  1.0
  Li  Li1  1  0.494  0.328  0.250  1.0
  Li  Li2  1  0.994  0.155  0.501  1.0
  Li  Li3  1  0.493  0.325  0.750  1.0
  Cu  Cu4  1  0.489  0.820  0.998  1.0
  Cu  Cu5  1  0.993  0.665  0.761  1.0
  P  P6  1  0.998  0.183  0.005  1.0
  P  P7  1  0.500  0.831  0.494  1.0
  O  O8  1  0.908  0.906  0.015  1.0
  O  O9  1  0.305  0.200  0.000  1.0
  O  O10  1  0.890  0.320  0.207  1.0
  O  O11  1  0.388  0.685  0.296  1.0
  O  O12  1  0.808  0.830  0.487  1.0
  O  O13  1  0.395  0.100  0.499  1.0
  O  O14  1  0.408  0.683  0.698  1.0
  O  O15  1  0.885  0.298  0.793  1.0
[/CIF]
.
The compound described by Li2CuPO4 is beta beryllia-derived structured and 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(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share 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 Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)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(3)O4 tetrahedra, corners with two equivalent Li(4)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(3), one O(5), one O(6), and one O(8) 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(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)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(6), one O(7), and one O(8) atom to form LiO4 tetrahedra that share 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 Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(4), and one O(7) 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(4)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form CuO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)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), 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 Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 tetrahedra. 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 Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, and corners with two equivalent Cu(2)O4 tetrahedra. There are eight 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(1) atom. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Cu(1), 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(8)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(6)Li3P tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, and corners with two equivalent O(6)Li3P 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(2)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(6)Li3P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Cu(2), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(6)Li3P tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(8)Li2CuP tetrahedra, and corners with two equivalent O(3)Li3P tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Cu(1), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Cu(2), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(3)Li3P tetrahedra, and corners with two equivalent O(6)Li3P tetrahedra. is represented by the CIF file [CIF]
data_Li2CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.067
_cell_length_b   5.383
_cell_length_c   6.243
_cell_angle_alpha   90.253
_cell_angle_beta   90.005
_cell_angle_gamma   90.311
_symmetry_Int_Tables_number   1
_cell_volume   170.274
_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  0.995  0.673  0.246  1.0
  Li  Li1  1  0.494  0.328  0.250  1.0
  Li  Li2  1  0.994  0.155  0.501  1.0
  Li  Li3  1  0.493  0.325  0.750  1.0
  Cu  Cu4  1  0.489  0.820  0.998  1.0
  Cu  Cu5  1  0.993  0.665  0.761  1.0
  P  P6  1  0.998  0.183  0.005  1.0
  P  P7  1  0.500  0.831  0.494  1.0
  O  O8  1  0.908  0.906  0.015  1.0
  O  O9  1  0.305  0.200  0.000  1.0
  O  O10  1  0.890  0.320  0.207  1.0
  O  O11  1  0.388  0.685  0.296  1.0
  O  O12  1  0.808  0.830  0.487  1.0
  O  O13  1  0.395  0.100  0.499  1.0
  O  O14  1  0.408  0.683  0.698  1.0
  O  O15  1  0.885  0.298  0.793  1.0
[/CIF]
.