The material described by Li5Cr2Fe3(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 distorted rectangular see-saw-like 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 two inequivalent Cr sites. In the first Cr site, Cr(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 CrO6 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 Cr site, Cr(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 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 Cr(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 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-50°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-51°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-49°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-52°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-49°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-50°. 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 Cr(1), one Fe(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 distorted T-shaped geometry to one Li(2), one Li(5), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(2), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(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 Cr(2), one Fe(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 rectangular see-saw-like geometry to one Li(1), one Cr(2), one Fe(2), and one P(3) 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 Cr(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees 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(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Cr(2), one Fe(3), and one P(4) atom. 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(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(4), one Cr(2), one Fe(3), and one P(5) atom. 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 Cr(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(3), one Cr(2), one Fe(3), 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 bent 150 degrees geometry to one Fe(3) and one P(2) 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 Cr(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(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Li5Cr2Fe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.431
_cell_length_b   8.818
_cell_length_c   8.604
_cell_angle_alpha   60.943
_cell_angle_beta   62.220
_cell_angle_gamma   61.572
_symmetry_Int_Tables_number   1
_cell_volume   468.250
_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  0.754  0.143  0.356  1.0
  Li  Li1  1  0.195  0.850  0.670  1.0
  Li  Li2  1  0.663  0.181  0.852  1.0
  Li  Li3  1  0.857  0.670  0.185  1.0
  Li  Li4  1  0.846  0.831  0.840  1.0
  Cr  Cr5  1  0.005  0.997  0.995  1.0
  Cr  Cr6  1  0.494  0.506  0.499  1.0
  Fe  Fe7  1  0.147  0.150  0.140  1.0
  Fe  Fe8  1  0.352  0.357  0.355  1.0
  Fe  Fe9  1  0.645  0.656  0.656  1.0
  P  P10  1  0.057  0.750  0.453  1.0
  P  P11  1  0.445  0.048  0.758  1.0
  P  P12  1  0.752  0.455  0.057  1.0
  P  P13  1  0.255  0.539  0.955  1.0
  P  P14  1  0.554  0.966  0.258  1.0
  P  P15  1  0.948  0.254  0.536  1.0
  O  O16  1  0.104  0.334  0.466  1.0
  O  O17  1  0.339  0.486  0.104  1.0
  O  O18  1  0.052  0.915  0.262  1.0
  O  O19  1  0.530  0.110  0.325  1.0
  O  O20  1  0.037  0.810  0.600  1.0
  O  O21  1  0.252  0.593  0.423  1.0
  O  O22  1  0.246  0.067  0.913  1.0
  O  O23  1  0.430  0.233  0.590  1.0
  O  O24  1  0.196  0.383  0.989  1.0
  O  O25  1  0.597  0.419  0.257  1.0
  O  O26  1  0.093  0.724  0.949  1.0
  O  O27  1  0.385  0.017  0.198  1.0
  O  O28  1  0.600  0.018  0.823  1.0
  O  O29  1  0.903  0.259  0.078  1.0
  O  O30  1  0.404  0.576  0.752  1.0
  O  O31  1  0.812  0.602  0.034  1.0
  O  O32  1  0.575  0.770  0.409  1.0
  O  O33  1  0.745  0.949  0.094  1.0
  O  O34  1  0.745  0.402  0.572  1.0
  O  O35  1  0.966  0.189  0.390  1.0
  O  O36  1  0.484  0.888  0.701  1.0
  O  O37  1  0.953  0.097  0.728  1.0
  O  O38  1  0.690  0.499  0.894  1.0
  O  O39  1  0.893  0.685  0.503  1.0
[/CIF]
.
The material described by Li5Cr2Fe3(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 distorted rectangular see-saw-like 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 two inequivalent Cr sites. In the first Cr site, Cr(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 CrO6 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 Cr site, Cr(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 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 Cr(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 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-50°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-51°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-49°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-52°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-49°. 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 Cr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-50°. 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 Cr(1), one Fe(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 distorted T-shaped geometry to one Li(2), one Li(5), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(2), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(1), one Fe(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 Cr(2), one Fe(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 rectangular see-saw-like geometry to one Li(1), one Cr(2), one Fe(2), and one P(3) 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 Cr(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees 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(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Cr(2), one Fe(3), and one P(4) atom. 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(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(4), one Cr(2), one Fe(3), and one P(5) atom. 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 Cr(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(3), one Cr(2), one Fe(3), 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 bent 150 degrees geometry to one Fe(3) and one P(2) 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 Cr(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(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Li5Cr2Fe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.431
_cell_length_b   8.818
_cell_length_c   8.604
_cell_angle_alpha   60.943
_cell_angle_beta   62.220
_cell_angle_gamma   61.572
_symmetry_Int_Tables_number   1
_cell_volume   468.250
_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  0.754  0.143  0.356  1.0
  Li  Li1  1  0.195  0.850  0.670  1.0
  Li  Li2  1  0.663  0.181  0.852  1.0
  Li  Li3  1  0.857  0.670  0.185  1.0
  Li  Li4  1  0.846  0.831  0.840  1.0
  Cr  Cr5  1  0.005  0.997  0.995  1.0
  Cr  Cr6  1  0.494  0.506  0.499  1.0
  Fe  Fe7  1  0.147  0.150  0.140  1.0
  Fe  Fe8  1  0.352  0.357  0.355  1.0
  Fe  Fe9  1  0.645  0.656  0.656  1.0
  P  P10  1  0.057  0.750  0.453  1.0
  P  P11  1  0.445  0.048  0.758  1.0
  P  P12  1  0.752  0.455  0.057  1.0
  P  P13  1  0.255  0.539  0.955  1.0
  P  P14  1  0.554  0.966  0.258  1.0
  P  P15  1  0.948  0.254  0.536  1.0
  O  O16  1  0.104  0.334  0.466  1.0
  O  O17  1  0.339  0.486  0.104  1.0
  O  O18  1  0.052  0.915  0.262  1.0
  O  O19  1  0.530  0.110  0.325  1.0
  O  O20  1  0.037  0.810  0.600  1.0
  O  O21  1  0.252  0.593  0.423  1.0
  O  O22  1  0.246  0.067  0.913  1.0
  O  O23  1  0.430  0.233  0.590  1.0
  O  O24  1  0.196  0.383  0.989  1.0
  O  O25  1  0.597  0.419  0.257  1.0
  O  O26  1  0.093  0.724  0.949  1.0
  O  O27  1  0.385  0.017  0.198  1.0
  O  O28  1  0.600  0.018  0.823  1.0
  O  O29  1  0.903  0.259  0.078  1.0
  O  O30  1  0.404  0.576  0.752  1.0
  O  O31  1  0.812  0.602  0.034  1.0
  O  O32  1  0.575  0.770  0.409  1.0
  O  O33  1  0.745  0.949  0.094  1.0
  O  O34  1  0.745  0.402  0.572  1.0
  O  O35  1  0.966  0.189  0.390  1.0
  O  O36  1  0.484  0.888  0.701  1.0
  O  O37  1  0.953  0.097  0.728  1.0
  O  O38  1  0.690  0.499  0.894  1.0
  O  O39  1  0.893  0.685  0.503  1.0
[/CIF]
.