The compound described by LiCu5(PO4)2 crystallizes in the monoclinic Pm space group. 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, and corners with four equivalent Cu(1)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)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 second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(6) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(3) atoms. 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 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 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 4-coordinate 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 Cu(2), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Cu(2), one Cu(3), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(2) atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Cu(3), two equivalent Cu(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiCu5(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.195
_cell_length_b   5.150
_cell_length_c   5.692
_cell_angle_alpha   87.971
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.497
_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  0.506  0.854  1.0
  Cu  Cu1  1  0.739  0.021  0.630  1.0
  Cu  Cu2  1  0.703  0.454  0.352  1.0
  Cu  Cu3  1  0.500  0.975  0.271  1.0
  Cu  Cu4  1  0.297  0.454  0.352  1.0
  Cu  Cu5  1  0.261  0.021  0.630  1.0
  P  P6  1  0.000  0.996  0.148  1.0
  P  P7  1  0.500  0.517  0.825  1.0
  O  O8  1  0.000  0.890  0.895  1.0
  O  O9  1  0.000  0.297  0.149  1.0
  O  O10  1  0.802  0.880  0.291  1.0
  O  O11  1  0.713  0.419  0.703  1.0
  O  O12  1  0.500  0.817  0.827  1.0
  O  O13  1  0.500  0.396  0.078  1.0
  O  O14  1  0.287  0.419  0.703  1.0
  O  O15  1  0.198  0.880  0.291  1.0
[/CIF]
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The compound described by LiCu5(PO4)2 crystallizes in the monoclinic Pm space group. 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, and corners with four equivalent Cu(1)O4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Li(1)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 second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(6) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one O(6) and two equivalent O(3) atoms. 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 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 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 4-coordinate 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 Cu(2), and one P(1) atom to form distorted corner-sharing OLiCu2P tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Cu(2), one Cu(3), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(2) atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Cu(3), two equivalent Cu(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiCu5(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.195
_cell_length_b   5.150
_cell_length_c   5.692
_cell_angle_alpha   87.971
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.497
_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  0.506  0.854  1.0
  Cu  Cu1  1  0.739  0.021  0.630  1.0
  Cu  Cu2  1  0.703  0.454  0.352  1.0
  Cu  Cu3  1  0.500  0.975  0.271  1.0
  Cu  Cu4  1  0.297  0.454  0.352  1.0
  Cu  Cu5  1  0.261  0.021  0.630  1.0
  P  P6  1  0.000  0.996  0.148  1.0
  P  P7  1  0.500  0.517  0.825  1.0
  O  O8  1  0.000  0.890  0.895  1.0
  O  O9  1  0.000  0.297  0.149  1.0
  O  O10  1  0.802  0.880  0.291  1.0
  O  O11  1  0.713  0.419  0.703  1.0
  O  O12  1  0.500  0.817  0.827  1.0
  O  O13  1  0.500  0.396  0.078  1.0
  O  O14  1  0.287  0.419  0.703  1.0
  O  O15  1  0.198  0.880  0.291  1.0
[/CIF]
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