The material described by Li5Fe3Cu2(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(22), and one O(5) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(18), one O(19), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(18) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Cu(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted CuO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-52°. In the second P site, P(2) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. In the third P site, P(3) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-53°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-50°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-51°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Cu(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(5), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(2), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Cu(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Cu(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Cu(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(3), one Li(5), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Cu(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded to one Li(2), one Fe(3), one Cu(2), and one P(4) atom to form distorted edge-sharing OLiFeCuP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Fe(3), one Cu(2), and one P(5) atom to form distorted edge-sharing OLiFeCuP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Cu(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Fe(3), one Cu(2), and one P(6) atom to form distorted edge-sharing OLiFeCuP trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(5), one Cu(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Fe3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.326
_cell_length_b   8.520
_cell_length_c   8.753
_cell_angle_alpha   61.597
_cell_angle_beta   62.174
_cell_angle_gamma   62.563
_symmetry_Int_Tables_number   1
_cell_volume   459.736
_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  0.752  0.143  0.354  1.0
  Li  Li1  1  0.200  0.854  0.674  1.0
  Li  Li2  1  0.661  0.192  0.854  1.0
  Li  Li3  1  0.854  0.664  0.187  1.0
  Li  Li4  1  0.847  0.842  0.840  1.0
  Fe  Fe5  1  0.148  0.143  0.142  1.0
  Fe  Fe6  1  0.353  0.360  0.352  1.0
  Fe  Fe7  1  0.649  0.649  0.657  1.0
  Cu  Cu8  1  0.003  0.000  0.994  1.0
  Cu  Cu9  1  0.492  0.502  0.504  1.0
  P  P10  1  0.754  0.449  0.050  1.0
  P  P11  1  0.064  0.749  0.459  1.0
  P  P12  1  0.443  0.052  0.756  1.0
  P  P13  1  0.254  0.546  0.960  1.0
  P  P14  1  0.555  0.962  0.256  1.0
  P  P15  1  0.941  0.254  0.534  1.0
  O  O16  1  0.103  0.334  0.464  1.0
  O  O17  1  0.335  0.494  0.108  1.0
  O  O18  1  0.062  0.909  0.271  1.0
  O  O19  1  0.528  0.104  0.332  1.0
  O  O20  1  0.043  0.808  0.606  1.0
  O  O21  1  0.262  0.589  0.429  1.0
  O  O22  1  0.242  0.063  0.911  1.0
  O  O23  1  0.432  0.241  0.591  1.0
  O  O24  1  0.187  0.386  0.999  1.0
  O  O25  1  0.601  0.417  0.245  1.0
  O  O26  1  0.092  0.738  0.953  1.0
  O  O27  1  0.387  0.019  0.193  1.0
  O  O28  1  0.593  0.022  0.826  1.0
  O  O29  1  0.905  0.244  0.073  1.0
  O  O30  1  0.402  0.577  0.762  1.0
  O  O31  1  0.820  0.601  0.022  1.0
  O  O32  1  0.575  0.760  0.403  1.0
  O  O33  1  0.747  0.951  0.093  1.0
  O  O34  1  0.737  0.408  0.571  1.0
  O  O35  1  0.956  0.195  0.385  1.0
  O  O36  1  0.486  0.891  0.693  1.0
  O  O37  1  0.944  0.098  0.720  1.0
  O  O38  1  0.693  0.489  0.891  1.0
  O  O39  1  0.897  0.679  0.510  1.0
[/CIF]
.
The material described by Li5Fe3Cu2(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(22), and one O(5) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(18), one O(19), and one O(22) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(18) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Cu(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted CuO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-52°. In the second P site, P(2) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-48°. In the third P site, P(3) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-53°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-50°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-51°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Cu(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(5), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(2), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Cu(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Cu(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Cu(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(3), one Li(5), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Cu(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded to one Li(2), one Fe(3), one Cu(2), and one P(4) atom to form distorted edge-sharing OLiFeCuP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Fe(3), one Cu(2), and one P(5) atom to form distorted edge-sharing OLiFeCuP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Cu(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(3), one Fe(3), one Cu(2), and one P(6) atom to form distorted edge-sharing OLiFeCuP trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(5), one Cu(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Fe3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.326
_cell_length_b   8.520
_cell_length_c   8.753
_cell_angle_alpha   61.597
_cell_angle_beta   62.174
_cell_angle_gamma   62.563
_symmetry_Int_Tables_number   1
_cell_volume   459.736
_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  0.752  0.143  0.354  1.0
  Li  Li1  1  0.200  0.854  0.674  1.0
  Li  Li2  1  0.661  0.192  0.854  1.0
  Li  Li3  1  0.854  0.664  0.187  1.0
  Li  Li4  1  0.847  0.842  0.840  1.0
  Fe  Fe5  1  0.148  0.143  0.142  1.0
  Fe  Fe6  1  0.353  0.360  0.352  1.0
  Fe  Fe7  1  0.649  0.649  0.657  1.0
  Cu  Cu8  1  0.003  0.000  0.994  1.0
  Cu  Cu9  1  0.492  0.502  0.504  1.0
  P  P10  1  0.754  0.449  0.050  1.0
  P  P11  1  0.064  0.749  0.459  1.0
  P  P12  1  0.443  0.052  0.756  1.0
  P  P13  1  0.254  0.546  0.960  1.0
  P  P14  1  0.555  0.962  0.256  1.0
  P  P15  1  0.941  0.254  0.534  1.0
  O  O16  1  0.103  0.334  0.464  1.0
  O  O17  1  0.335  0.494  0.108  1.0
  O  O18  1  0.062  0.909  0.271  1.0
  O  O19  1  0.528  0.104  0.332  1.0
  O  O20  1  0.043  0.808  0.606  1.0
  O  O21  1  0.262  0.589  0.429  1.0
  O  O22  1  0.242  0.063  0.911  1.0
  O  O23  1  0.432  0.241  0.591  1.0
  O  O24  1  0.187  0.386  0.999  1.0
  O  O25  1  0.601  0.417  0.245  1.0
  O  O26  1  0.092  0.738  0.953  1.0
  O  O27  1  0.387  0.019  0.193  1.0
  O  O28  1  0.593  0.022  0.826  1.0
  O  O29  1  0.905  0.244  0.073  1.0
  O  O30  1  0.402  0.577  0.762  1.0
  O  O31  1  0.820  0.601  0.022  1.0
  O  O32  1  0.575  0.760  0.403  1.0
  O  O33  1  0.747  0.951  0.093  1.0
  O  O34  1  0.737  0.408  0.571  1.0
  O  O35  1  0.956  0.195  0.385  1.0
  O  O36  1  0.486  0.891  0.693  1.0
  O  O37  1  0.944  0.098  0.720  1.0
  O  O38  1  0.693  0.489  0.891  1.0
  O  O39  1  0.897  0.679  0.510  1.0
[/CIF]
.