The compound described by Li2Fe2Cu(PO4)3 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(5), and two equivalent O(8) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(8), one O(9), and two equivalent O(12) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  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. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share  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. Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(3), one O(6), one O(7), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-43°. In the second P site, P(2) is bonded to two equivalent O(10) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-44°. In the third P site, P(3) is bonded to two equivalent O(2) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(12), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), 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(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Fe(2), one Cu(1), and one P(3) atom to form a mixture of distorted face, corner, and edge-sharing OLi2FeCuP trigonal bipyramids. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(2), one Cu(1), and one P(4) atom to form a mixture of distorted face, corner, and edge-sharing OLi2FeCuP trigonal bipyramids. In the twelfth O site, O(12) is bonded to two equivalent Li(3), one Fe(2), one Cu(1), and one P(4) atom to form a mixture of distorted face, corner, and edge-sharing OLi2FeCuP trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Fe2Cu(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.496
_cell_length_b   8.496
_cell_length_c   8.510
_cell_angle_alpha   61.074
_cell_angle_beta   61.074
_cell_angle_gamma   61.375
_symmetry_Int_Tables_number   1
_cell_volume   445.816
_cell_formula_units_Z   2
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  0.644  0.356  0.500  1.0
  Li  Li1  1  0.350  0.650  0.000  1.0
  Li  Li2  1  0.750  0.851  0.400  1.0
  Li  Li3  1  0.149  0.250  0.600  1.0
  Fe  Fe4  1  0.644  0.142  0.890  1.0
  Fe  Fe5  1  0.858  0.356  0.110  1.0
  Fe  Fe6  1  0.147  0.650  0.398  1.0
  Fe  Fe7  1  0.350  0.853  0.602  1.0
  Cu  Cu8  1  0.500  0.992  0.763  1.0
  Cu  Cu9  1  0.008  0.500  0.237  1.0
  P  P10  1  0.248  0.449  0.804  1.0
  P  P11  1  0.551  0.752  0.196  1.0
  P  P12  1  0.950  0.050  0.500  1.0
  P  P13  1  0.033  0.967  0.000  1.0
  P  P14  1  0.466  0.250  0.286  1.0
  P  P15  1  0.750  0.534  0.714  1.0
  O  O16  1  0.800  0.496  0.880  1.0
  O  O17  1  0.003  0.126  0.057  1.0
  O  O18  1  0.425  0.265  0.802  1.0
  O  O19  1  0.625  0.303  0.269  1.0
  O  O20  1  0.302  0.611  0.774  1.0
  O  O21  1  0.082  0.429  0.995  1.0
  O  O22  1  0.571  0.918  0.005  1.0
  O  O23  1  0.735  0.575  0.198  1.0
  O  O24  1  0.874  0.997  0.943  1.0
  O  O25  1  0.926  0.246  0.338  1.0
  O  O26  1  0.231  0.943  0.840  1.0
  O  O27  1  0.504  0.200  0.120  1.0
  O  O28  1  0.520  0.806  0.360  1.0
  O  O29  1  0.754  0.074  0.662  1.0
  O  O30  1  0.057  0.769  0.160  1.0
  O  O31  1  0.109  0.024  0.555  1.0
  O  O32  1  0.270  0.411  0.308  1.0
  O  O33  1  0.440  0.090  0.483  1.0
  O  O34  1  0.910  0.560  0.517  1.0
  O  O35  1  0.697  0.375  0.731  1.0
  O  O36  1  0.389  0.698  0.226  1.0
  O  O37  1  0.589  0.730  0.692  1.0
  O  O38  1  0.976  0.891  0.445  1.0
  O  O39  1  0.194  0.480  0.640  1.0
[/CIF]
.
The compound described by Li2Fe2Cu(PO4)3 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(5), and two equivalent O(8) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(8), one O(9), and two equivalent O(12) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  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. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share  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. Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(3), one O(6), one O(7), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-43°. In the second P site, P(2) is bonded to two equivalent O(10) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-44°. In the third P site, P(3) is bonded to two equivalent O(2) and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(12), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), 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(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Cu(1), and one P(2) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Fe(2), one Cu(1), and one P(3) atom to form a mixture of distorted face, corner, and edge-sharing OLi2FeCuP trigonal bipyramids. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(2), one Cu(1), and one P(4) atom to form a mixture of distorted face, corner, and edge-sharing OLi2FeCuP trigonal bipyramids. In the twelfth O site, O(12) is bonded to two equivalent Li(3), one Fe(2), one Cu(1), and one P(4) atom to form a mixture of distorted face, corner, and edge-sharing OLi2FeCuP trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Fe2Cu(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.496
_cell_length_b   8.496
_cell_length_c   8.510
_cell_angle_alpha   61.074
_cell_angle_beta   61.074
_cell_angle_gamma   61.375
_symmetry_Int_Tables_number   1
_cell_volume   445.816
_cell_formula_units_Z   2
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  0.644  0.356  0.500  1.0
  Li  Li1  1  0.350  0.650  0.000  1.0
  Li  Li2  1  0.750  0.851  0.400  1.0
  Li  Li3  1  0.149  0.250  0.600  1.0
  Fe  Fe4  1  0.644  0.142  0.890  1.0
  Fe  Fe5  1  0.858  0.356  0.110  1.0
  Fe  Fe6  1  0.147  0.650  0.398  1.0
  Fe  Fe7  1  0.350  0.853  0.602  1.0
  Cu  Cu8  1  0.500  0.992  0.763  1.0
  Cu  Cu9  1  0.008  0.500  0.237  1.0
  P  P10  1  0.248  0.449  0.804  1.0
  P  P11  1  0.551  0.752  0.196  1.0
  P  P12  1  0.950  0.050  0.500  1.0
  P  P13  1  0.033  0.967  0.000  1.0
  P  P14  1  0.466  0.250  0.286  1.0
  P  P15  1  0.750  0.534  0.714  1.0
  O  O16  1  0.800  0.496  0.880  1.0
  O  O17  1  0.003  0.126  0.057  1.0
  O  O18  1  0.425  0.265  0.802  1.0
  O  O19  1  0.625  0.303  0.269  1.0
  O  O20  1  0.302  0.611  0.774  1.0
  O  O21  1  0.082  0.429  0.995  1.0
  O  O22  1  0.571  0.918  0.005  1.0
  O  O23  1  0.735  0.575  0.198  1.0
  O  O24  1  0.874  0.997  0.943  1.0
  O  O25  1  0.926  0.246  0.338  1.0
  O  O26  1  0.231  0.943  0.840  1.0
  O  O27  1  0.504  0.200  0.120  1.0
  O  O28  1  0.520  0.806  0.360  1.0
  O  O29  1  0.754  0.074  0.662  1.0
  O  O30  1  0.057  0.769  0.160  1.0
  O  O31  1  0.109  0.024  0.555  1.0
  O  O32  1  0.270  0.411  0.308  1.0
  O  O33  1  0.440  0.090  0.483  1.0
  O  O34  1  0.910  0.560  0.517  1.0
  O  O35  1  0.697  0.375  0.731  1.0
  O  O36  1  0.389  0.698  0.226  1.0
  O  O37  1  0.589  0.730  0.692  1.0
  O  O38  1  0.976  0.891  0.445  1.0
  O  O39  1  0.194  0.480  0.640  1.0
[/CIF]
.