The crystal structure described by Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 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(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(1)O4 tetrahedra, and corners with four equivalent Cu(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), and two equivalent O(4) 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(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. In the second Cu site, Cu(2) 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 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 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(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)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(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)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 Cu(1), two equivalent Cu(2), and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with four equivalent O(3)Li2CuP tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(2), and one P(1) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP 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 in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Cu(2), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with four equivalent O(3)Li2CuP tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), 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(5)LiCu2P tetrahedra, and corners with four equivalent O(3)Li2CuP tetrahedra. is represented by the CIF card [CIF]
data_Li3Cu3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   5.116
_cell_length_c   5.483
_cell_angle_alpha   89.482
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.357
_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  0.250  0.507  0.327  1.0
  Li  Li1  1  0.500  0.004  0.155  1.0
  Li  Li2  1  0.750  0.507  0.327  1.0
  Cu  Cu3  1  0.000  0.517  0.818  1.0
  Cu  Cu4  1  0.238  0.001  0.658  1.0
  Cu  Cu5  1  0.762  0.001  0.658  1.0
  P  P6  1  0.000  0.003  0.184  1.0
  P  P7  1  0.500  0.498  0.835  1.0
  O  O8  1  0.000  0.100  0.915  1.0
  O  O9  1  0.000  0.699  0.199  1.0
  O  O10  1  0.209  0.115  0.305  1.0
  O  O11  1  0.299  0.592  0.685  1.0
  O  O12  1  0.500  0.195  0.846  1.0
  O  O13  1  0.500  0.611  0.098  1.0
  O  O14  1  0.701  0.592  0.685  1.0
  O  O15  1  0.791  0.115  0.305  1.0
[/CIF]
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The crystal structure described by Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 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(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(1)O4 tetrahedra, and corners with four equivalent Cu(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), and two equivalent O(4) 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(1)O4 tetrahedra, and corners with four equivalent Cu(2)O4 tetrahedra. In the second Cu site, Cu(2) 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 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 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(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)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(2)O4 tetrahedra, corners with two equivalent Cu(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and corners with four equivalent Cu(2)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 Cu(1), two equivalent Cu(2), and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), and one P(1) atom to form distorted OLi2CuP tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with four equivalent O(3)Li2CuP tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cu(2), and one P(1) atom to form OLi2CuP tetrahedra that share corners with two equivalent O(2)Li2CuP tetrahedra, corners with two equivalent O(3)Li2CuP 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 in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), one Cu(2), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Cu(2), and one P(2) atom to form distorted OLiCu2P tetrahedra that share corners with two equivalent O(6)Li3P tetrahedra and corners with four equivalent O(3)Li2CuP tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), 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(5)LiCu2P tetrahedra, and corners with four equivalent O(3)Li2CuP tetrahedra. is represented by the CIF card [CIF]
data_Li3Cu3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   5.116
_cell_length_c   5.483
_cell_angle_alpha   89.482
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.357
_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  0.250  0.507  0.327  1.0
  Li  Li1  1  0.500  0.004  0.155  1.0
  Li  Li2  1  0.750  0.507  0.327  1.0
  Cu  Cu3  1  0.000  0.517  0.818  1.0
  Cu  Cu4  1  0.238  0.001  0.658  1.0
  Cu  Cu5  1  0.762  0.001  0.658  1.0
  P  P6  1  0.000  0.003  0.184  1.0
  P  P7  1  0.500  0.498  0.835  1.0
  O  O8  1  0.000  0.100  0.915  1.0
  O  O9  1  0.000  0.699  0.199  1.0
  O  O10  1  0.209  0.115  0.305  1.0
  O  O11  1  0.299  0.592  0.685  1.0
  O  O12  1  0.500  0.195  0.846  1.0
  O  O13  1  0.500  0.611  0.098  1.0
  O  O14  1  0.701  0.592  0.685  1.0
  O  O15  1  0.791  0.115  0.305  1.0
[/CIF]
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