The material described by Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are three 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 Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(3)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(1), one O(3), one O(4), and one O(5) 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 Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)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(2), one O(6), one O(7), and one O(8) 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 Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), and one O(6) 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(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(3), one O(5), one O(6), and one O(8) atom to form CuO4 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(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Cu site, Cu(3) 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(2)O4 tetrahedra, corners with two equivalent Li(3)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 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 Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)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 Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) 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(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(8)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(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)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(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Cu(2), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the eighth O site, O(8) is bonded to one Li(3), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Cu3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.406
_cell_length_c   6.243
_cell_angle_alpha   90.150
_cell_angle_beta   90.076
_cell_angle_gamma   90.324
_symmetry_Int_Tables_number   1
_cell_volume   172.634
_cell_formula_units_Z   1
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  0.494  0.155  0.000  1.0
  Li  Li1  1  0.996  0.327  0.752  1.0
  Li  Li2  1  0.493  0.674  0.254  1.0
  Cu  Cu3  1  0.493  0.664  0.739  1.0
  Cu  Cu4  1  0.994  0.817  0.500  1.0
  Cu  Cu5  1  0.005  0.332  0.251  1.0
  P  P6  1  0.999  0.831  0.000  1.0
  P  P7  1  0.498  0.181  0.500  1.0
  O  O8  1  0.889  0.099  0.988  1.0
  O  O9  1  0.302  0.831  0.011  1.0
  O  O10  1  0.906  0.679  0.800  1.0
  O  O11  1  0.382  0.299  0.709  1.0
  O  O12  1  0.801  0.190  0.512  1.0
  O  O13  1  0.404  0.905  0.488  1.0
  O  O14  1  0.407  0.318  0.294  1.0
  O  O15  1  0.879  0.699  0.202  1.0
[/CIF]
.
The material described by Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are three 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 Li(3)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with two equivalent Cu(3)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(1), one O(3), one O(4), and one O(5) 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 Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)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(2), one O(6), one O(7), and one O(8) 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 Cu(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), and one O(6) 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(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(3), one O(5), one O(6), and one O(8) atom to form CuO4 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(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Cu site, Cu(3) 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(2)O4 tetrahedra, corners with two equivalent Li(3)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 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 Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)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 Cu(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra, and corners with two equivalent Cu(3)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) 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(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(8)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(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)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(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Cu(2), one Cu(3), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cu(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Cu(3), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(4)Li2CuP tetrahedra, corners with two equivalent O(5)LiCu2P tetrahedra, and corners with two equivalent O(8)LiCu2P tetrahedra. In the eighth O site, O(8) is bonded to one Li(3), one Cu(2), one Cu(3), and one P(1) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(1)Li2CuP tetrahedra, corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(7)Li2CuP tetrahedra, corners with two equivalent O(3)LiCu2P tetrahedra, and corners with two equivalent O(5)LiCu2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Cu3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.406
_cell_length_c   6.243
_cell_angle_alpha   90.150
_cell_angle_beta   90.076
_cell_angle_gamma   90.324
_symmetry_Int_Tables_number   1
_cell_volume   172.634
_cell_formula_units_Z   1
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  0.494  0.155  0.000  1.0
  Li  Li1  1  0.996  0.327  0.752  1.0
  Li  Li2  1  0.493  0.674  0.254  1.0
  Cu  Cu3  1  0.493  0.664  0.739  1.0
  Cu  Cu4  1  0.994  0.817  0.500  1.0
  Cu  Cu5  1  0.005  0.332  0.251  1.0
  P  P6  1  0.999  0.831  0.000  1.0
  P  P7  1  0.498  0.181  0.500  1.0
  O  O8  1  0.889  0.099  0.988  1.0
  O  O9  1  0.302  0.831  0.011  1.0
  O  O10  1  0.906  0.679  0.800  1.0
  O  O11  1  0.382  0.299  0.709  1.0
  O  O12  1  0.801  0.190  0.512  1.0
  O  O13  1  0.404  0.905  0.488  1.0
  O  O14  1  0.407  0.318  0.294  1.0
  O  O15  1  0.879  0.699  0.202  1.0
[/CIF]
.