The crystal structure described by Li5Cu(PO4)2 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 Li(3)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 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(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. Cu(1) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form CuO4 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 Li(3)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 Cu(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Li(3)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 Cu(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Li(3)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li3P tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(1)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, corners with four equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. 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 distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), and one P(2) atom to form OLi3P tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Cu(1), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, corners with four equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(3), one Cu(1), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li3P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Cu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   4.975
_cell_length_c   5.308
_cell_angle_alpha   89.649
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.161
_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  0.000  0.491  0.844  1.0
  Li  Li1  1  0.751  0.992  0.673  1.0
  Li  Li2  1  0.746  0.491  0.327  1.0
  Li  Li3  1  0.254  0.491  0.327  1.0
  Li  Li4  1  0.249  0.992  0.673  1.0
  Cu  Cu5  1  0.500  0.994  0.172  1.0
  P  P6  1  0.000  1.000  0.174  1.0
  P  P7  1  0.500  0.499  0.819  1.0
  O  O8  1  0.000  0.899  0.897  1.0
  O  O9  1  0.000  0.312  0.181  1.0
  O  O10  1  0.798  0.889  0.318  1.0
  O  O11  1  0.707  0.390  0.687  1.0
  O  O12  1  0.500  0.811  0.801  1.0
  O  O13  1  0.500  0.413  0.103  1.0
  O  O14  1  0.293  0.390  0.687  1.0
  O  O15  1  0.202  0.889  0.318  1.0
[/CIF]
.
The crystal structure described by Li5Cu(PO4)2 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 Li(3)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 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(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. Cu(1) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form CuO4 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 Li(3)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 Cu(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Li(3)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 Cu(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Li(3)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li3P tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), and one P(1) atom to form OLi3P tetrahedra that share corners with two equivalent O(1)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, corners with four equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. 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 distorted OLi2CuP tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), and one P(2) atom to form OLi3P tetrahedra that share corners with two equivalent O(3)Li2CuP tetrahedra, corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(1)Li3P tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with two equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Cu(1), and one P(2) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(1)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, corners with four equivalent O(4)Li3P tetrahedra, and corners with two equivalent O(6)Li2CuP trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(3), one Cu(1), and one P(2) atom to form distorted OLi2CuP trigonal pyramids that share corners with two equivalent O(5)Li2CuP tetrahedra, corners with two equivalent O(2)Li3P tetrahedra, corners with four equivalent O(3)Li2CuP tetrahedra, and corners with four equivalent O(4)Li3P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Cu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   4.975
_cell_length_c   5.308
_cell_angle_alpha   89.649
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.161
_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  0.000  0.491  0.844  1.0
  Li  Li1  1  0.751  0.992  0.673  1.0
  Li  Li2  1  0.746  0.491  0.327  1.0
  Li  Li3  1  0.254  0.491  0.327  1.0
  Li  Li4  1  0.249  0.992  0.673  1.0
  Cu  Cu5  1  0.500  0.994  0.172  1.0
  P  P6  1  0.000  1.000  0.174  1.0
  P  P7  1  0.500  0.499  0.819  1.0
  O  O8  1  0.000  0.899  0.897  1.0
  O  O9  1  0.000  0.312  0.181  1.0
  O  O10  1  0.798  0.889  0.318  1.0
  O  O11  1  0.707  0.390  0.687  1.0
  O  O12  1  0.500  0.811  0.801  1.0
  O  O13  1  0.500  0.413  0.103  1.0
  O  O14  1  0.293  0.390  0.687  1.0
  O  O15  1  0.202  0.889  0.318  1.0
[/CIF]
.