The crystal structure described by Li4NbFe3Cu2(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(20), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(17), one O(18), one O(19), and one O(24) atom. Nb(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form NbO6 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 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, and  a cornercorner with one P(6)O4 tetrahedra. 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 in a 6-coordinate geometry to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. 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(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. In the second P site, P(2) 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-51°. In the third P site, P(3) 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-52°. 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-44°. 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-46°. 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. 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 3-coordinate geometry to one Fe(1), one Cu(1), and one P(1) 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 linear geometry to one Nb(1) and one P(1) 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(1) 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(2) 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(2) 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 trigonal pyramidal geometry to one Li(1), one Fe(2), one Cu(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Nb(1), 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 bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Cu(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Fe(3), one Cu(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(3), one Cu(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(4), one Nb(1), one Cu(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Fe(3), one Cu(2), and one P(6) atom. 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 3-coordinate geometry to one Li(2), one Fe(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(3), one Nb(1), one Cu(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one P(1) atom. is represented by the CIF file [CIF]
data_Li4NbFe3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.737
_cell_length_b   8.771
_cell_length_c   8.777
_cell_angle_alpha   61.258
_cell_angle_beta   60.903
_cell_angle_gamma   61.515
_symmetry_Int_Tables_number   1
_cell_volume   488.651
_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  0.734  0.159  0.356  1.0
  Li  Li1  1  0.312  0.829  0.645  1.0
  Li  Li2  1  0.643  0.309  0.835  1.0
  Li  Li3  1  0.829  0.642  0.314  1.0
  Nb  Nb4  1  0.854  0.849  0.854  1.0
  Fe  Fe5  1  0.146  0.148  0.143  1.0
  Fe  Fe6  1  0.354  0.358  0.354  1.0
  Fe  Fe7  1  0.652  0.650  0.658  1.0
  Cu  Cu8  1  0.036  0.997  0.990  1.0
  Cu  Cu9  1  0.465  0.519  0.502  1.0
  P  P10  1  0.051  0.749  0.440  1.0
  P  P11  1  0.446  0.045  0.750  1.0
  P  P12  1  0.752  0.439  0.049  1.0
  P  P13  1  0.249  0.540  0.961  1.0
  P  P14  1  0.545  0.961  0.253  1.0
  P  P15  1  0.952  0.249  0.537  1.0
  O  O16  1  0.126  0.268  0.510  1.0
  O  O17  1  0.286  0.530  0.116  1.0
  O  O18  1  0.067  0.918  0.262  1.0
  O  O19  1  0.557  0.111  0.285  1.0
  O  O20  1  0.986  0.813  0.612  1.0
  O  O21  1  0.234  0.594  0.444  1.0
  O  O22  1  0.261  0.082  0.906  1.0
  O  O23  1  0.475  0.214  0.581  1.0
  O  O24  1  0.169  0.395  0.010  1.0
  O  O25  1  0.600  0.437  0.237  1.0
  O  O26  1  0.102  0.743  0.903  1.0
  O  O27  1  0.384  0.026  0.189  1.0
  O  O28  1  0.612  0.974  0.823  1.0
  O  O29  1  0.909  0.253  0.076  1.0
  O  O30  1  0.417  0.541  0.777  1.0
  O  O31  1  0.820  0.606  0.982  1.0
  O  O32  1  0.542  0.780  0.420  1.0
  O  O33  1  0.740  0.897  0.101  1.0
  O  O34  1  0.775  0.420  0.551  1.0
  O  O35  1  0.967  0.187  0.391  1.0
  O  O36  1  0.462  0.888  0.704  1.0
  O  O37  1  0.900  0.098  0.739  1.0
  O  O38  1  0.692  0.463  0.900  1.0
  O  O39  1  0.898  0.694  0.464  1.0
[/CIF]
.
The crystal structure described by Li4NbFe3Cu2(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(20), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(17), one O(18), one O(19), and one O(24) atom. Nb(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form NbO6 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 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, and  a cornercorner with one P(6)O4 tetrahedra. 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 in a 6-coordinate geometry to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. 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(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. In the second P site, P(2) 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-51°. In the third P site, P(3) 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-52°. 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-44°. 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-46°. 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 Nb(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. 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 3-coordinate geometry to one Fe(1), one Cu(1), and one P(1) 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 linear geometry to one Nb(1) and one P(1) 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(1) 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(2) 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(2) 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 trigonal pyramidal geometry to one Li(1), one Fe(2), one Cu(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Nb(1), 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 bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Cu(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Fe(3), one Cu(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(3), one Cu(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(4), one Nb(1), one Cu(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Fe(3), one Cu(2), and one P(6) atom. 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 3-coordinate geometry to one Li(2), one Fe(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(3), one Nb(1), one Cu(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one P(1) atom. is represented by the CIF file [CIF]
data_Li4NbFe3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.737
_cell_length_b   8.771
_cell_length_c   8.777
_cell_angle_alpha   61.258
_cell_angle_beta   60.903
_cell_angle_gamma   61.515
_symmetry_Int_Tables_number   1
_cell_volume   488.651
_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  0.734  0.159  0.356  1.0
  Li  Li1  1  0.312  0.829  0.645  1.0
  Li  Li2  1  0.643  0.309  0.835  1.0
  Li  Li3  1  0.829  0.642  0.314  1.0
  Nb  Nb4  1  0.854  0.849  0.854  1.0
  Fe  Fe5  1  0.146  0.148  0.143  1.0
  Fe  Fe6  1  0.354  0.358  0.354  1.0
  Fe  Fe7  1  0.652  0.650  0.658  1.0
  Cu  Cu8  1  0.036  0.997  0.990  1.0
  Cu  Cu9  1  0.465  0.519  0.502  1.0
  P  P10  1  0.051  0.749  0.440  1.0
  P  P11  1  0.446  0.045  0.750  1.0
  P  P12  1  0.752  0.439  0.049  1.0
  P  P13  1  0.249  0.540  0.961  1.0
  P  P14  1  0.545  0.961  0.253  1.0
  P  P15  1  0.952  0.249  0.537  1.0
  O  O16  1  0.126  0.268  0.510  1.0
  O  O17  1  0.286  0.530  0.116  1.0
  O  O18  1  0.067  0.918  0.262  1.0
  O  O19  1  0.557  0.111  0.285  1.0
  O  O20  1  0.986  0.813  0.612  1.0
  O  O21  1  0.234  0.594  0.444  1.0
  O  O22  1  0.261  0.082  0.906  1.0
  O  O23  1  0.475  0.214  0.581  1.0
  O  O24  1  0.169  0.395  0.010  1.0
  O  O25  1  0.600  0.437  0.237  1.0
  O  O26  1  0.102  0.743  0.903  1.0
  O  O27  1  0.384  0.026  0.189  1.0
  O  O28  1  0.612  0.974  0.823  1.0
  O  O29  1  0.909  0.253  0.076  1.0
  O  O30  1  0.417  0.541  0.777  1.0
  O  O31  1  0.820  0.606  0.982  1.0
  O  O32  1  0.542  0.780  0.420  1.0
  O  O33  1  0.740  0.897  0.101  1.0
  O  O34  1  0.775  0.420  0.551  1.0
  O  O35  1  0.967  0.187  0.391  1.0
  O  O36  1  0.462  0.888  0.704  1.0
  O  O37  1  0.900  0.098  0.739  1.0
  O  O38  1  0.692  0.463  0.900  1.0
  O  O39  1  0.898  0.694  0.464  1.0
[/CIF]
.