The crystal structure described by Li4Cu7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(7), one O(8), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(12), one O(13), one O(14), one O(2), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Cu(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Cu site, Cu(2) is bonded to one O(11), one O(3), two equivalent O(10), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the third Cu site, Cu(3) is bonded to one O(13), one O(4), one O(6), and one O(9) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-86°. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O4 tetrahedra, and  an edgeedge with one Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second P site, P(2) is bonded to one O(3), one O(7), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the third P site, P(3) is bonded to one O(11), one O(8), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(12), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra,  a cornercorner with one Cu(3)O4 tetrahedra, and  an edgeedge with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(4) and one P(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Cu(3), one Cu(4), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Cu(2), one Cu(4), and one P(1) atom to form a mixture of edge and corner-sharing OLiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Cu(3), one Cu(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Cu(1), one Cu(3), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(4) atom to form a mixture of edge and corner-sharing OLiCu2P tetrahedra. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Cu(1), one Cu(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li4Cu7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.870
_cell_length_b   8.870
_cell_length_c   6.304
_cell_angle_alpha   81.314
_cell_angle_beta   81.314
_cell_angle_gamma   105.868
_symmetry_Int_Tables_number   1
_cell_volume   461.851
_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  0.988  0.988  0.497  1.0
  Li  Li1  1  0.634  0.634  0.588  1.0
  Li  Li2  1  0.319  0.538  0.495  1.0
  Li  Li3  1  0.538  0.319  0.495  1.0
  Cu  Cu4  1  0.355  0.995  0.186  1.0
  Cu  Cu5  1  0.995  0.355  0.186  1.0
  Cu  Cu6  1  0.996  0.996  0.001  1.0
  Cu  Cu7  1  0.653  0.342  0.002  1.0
  Cu  Cu8  1  0.342  0.653  0.002  1.0
  Cu  Cu9  1  0.640  0.998  0.820  1.0
  Cu  Cu10  1  0.998  0.640  0.820  1.0
  P  P11  1  0.289  0.905  0.701  1.0
  P  P12  1  0.905  0.289  0.701  1.0
  P  P13  1  0.675  0.675  0.084  1.0
  P  P14  1  0.316  0.316  0.924  1.0
  P  P15  1  0.706  0.082  0.303  1.0
  P  P16  1  0.082  0.706  0.303  1.0
  O  O17  1  0.650  0.961  0.523  1.0
  O  O18  1  0.961  0.650  0.523  1.0
  O  O19  1  0.972  0.386  0.873  1.0
  O  O20  1  0.386  0.972  0.873  1.0
  O  O21  1  0.808  0.808  0.134  1.0
  O  O22  1  0.575  0.747  0.931  1.0
  O  O23  1  0.747  0.575  0.931  1.0
  O  O24  1  0.883  0.102  0.762  1.0
  O  O25  1  0.102  0.883  0.762  1.0
  O  O26  1  0.300  0.732  0.706  1.0
  O  O27  1  0.732  0.300  0.706  1.0
  O  O28  1  0.568  0.568  0.298  1.0
  O  O29  1  0.423  0.423  0.707  1.0
  O  O30  1  0.689  0.252  0.303  1.0
  O  O31  1  0.252  0.689  0.303  1.0
  O  O32  1  0.894  0.111  0.237  1.0
  O  O33  1  0.111  0.894  0.237  1.0
  O  O34  1  0.183  0.183  0.878  1.0
  O  O35  1  0.608  0.015  0.134  1.0
  O  O36  1  0.015  0.608  0.134  1.0
  O  O37  1  0.245  0.422  0.066  1.0
  O  O38  1  0.422  0.245  0.066  1.0
  O  O39  1  0.357  0.027  0.484  1.0
  O  O40  1  0.027  0.357  0.484  1.0
[/CIF]
.
The crystal structure described by Li4Cu7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(7), one O(8), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(12), one O(13), one O(14), one O(2), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Cu(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Cu site, Cu(2) is bonded to one O(11), one O(3), two equivalent O(10), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the third Cu site, Cu(3) is bonded to one O(13), one O(4), one O(6), and one O(9) atom to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-86°. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Cu(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O4 tetrahedra, and  an edgeedge with one Cu(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second P site, P(2) is bonded to one O(3), one O(7), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the third P site, P(3) is bonded to one O(11), one O(8), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(12), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra, corners with two equivalent Cu(4)O6 octahedra,  a cornercorner with one Cu(3)O4 tetrahedra, and  an edgeedge with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(4) and one P(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Cu(3), one Cu(4), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Cu(2), one Cu(4), and one P(1) atom to form a mixture of edge and corner-sharing OLiCu2P tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Cu(3), one Cu(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Cu(1), one Cu(3), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Cu(1), one Cu(2), and one P(4) atom to form a mixture of edge and corner-sharing OLiCu2P tetrahedra. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cu(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Cu(1), one Cu(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li4Cu7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.870
_cell_length_b   8.870
_cell_length_c   6.304
_cell_angle_alpha   81.314
_cell_angle_beta   81.314
_cell_angle_gamma   105.868
_symmetry_Int_Tables_number   1
_cell_volume   461.851
_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  0.988  0.988  0.497  1.0
  Li  Li1  1  0.634  0.634  0.588  1.0
  Li  Li2  1  0.319  0.538  0.495  1.0
  Li  Li3  1  0.538  0.319  0.495  1.0
  Cu  Cu4  1  0.355  0.995  0.186  1.0
  Cu  Cu5  1  0.995  0.355  0.186  1.0
  Cu  Cu6  1  0.996  0.996  0.001  1.0
  Cu  Cu7  1  0.653  0.342  0.002  1.0
  Cu  Cu8  1  0.342  0.653  0.002  1.0
  Cu  Cu9  1  0.640  0.998  0.820  1.0
  Cu  Cu10  1  0.998  0.640  0.820  1.0
  P  P11  1  0.289  0.905  0.701  1.0
  P  P12  1  0.905  0.289  0.701  1.0
  P  P13  1  0.675  0.675  0.084  1.0
  P  P14  1  0.316  0.316  0.924  1.0
  P  P15  1  0.706  0.082  0.303  1.0
  P  P16  1  0.082  0.706  0.303  1.0
  O  O17  1  0.650  0.961  0.523  1.0
  O  O18  1  0.961  0.650  0.523  1.0
  O  O19  1  0.972  0.386  0.873  1.0
  O  O20  1  0.386  0.972  0.873  1.0
  O  O21  1  0.808  0.808  0.134  1.0
  O  O22  1  0.575  0.747  0.931  1.0
  O  O23  1  0.747  0.575  0.931  1.0
  O  O24  1  0.883  0.102  0.762  1.0
  O  O25  1  0.102  0.883  0.762  1.0
  O  O26  1  0.300  0.732  0.706  1.0
  O  O27  1  0.732  0.300  0.706  1.0
  O  O28  1  0.568  0.568  0.298  1.0
  O  O29  1  0.423  0.423  0.707  1.0
  O  O30  1  0.689  0.252  0.303  1.0
  O  O31  1  0.252  0.689  0.303  1.0
  O  O32  1  0.894  0.111  0.237  1.0
  O  O33  1  0.111  0.894  0.237  1.0
  O  O34  1  0.183  0.183  0.878  1.0
  O  O35  1  0.608  0.015  0.134  1.0
  O  O36  1  0.015  0.608  0.134  1.0
  O  O37  1  0.245  0.422  0.066  1.0
  O  O38  1  0.422  0.245  0.066  1.0
  O  O39  1  0.357  0.027  0.484  1.0
  O  O40  1  0.027  0.357  0.484  1.0
[/CIF]
.