The material structure described by Li7Cr3Fe(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(6), and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Fe(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. In the second P site, P(2) is bonded to one O(5), one O(6), 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 Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cr(2), and one P(2) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(3) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Cr(1), and one P(1) atom. In the fifth O site, O(3) is bonded to two equivalent Li(1), one Cr(3), and one P(1) atom to form distorted edge-sharing OLi2CrP trigonal pyramids. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. In the eighth O site, O(6) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(2), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7Cr3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.719
_cell_length_b   8.719
_cell_length_c   8.719
_cell_angle_alpha   61.037
_cell_angle_beta   61.037
_cell_angle_gamma   61.037
_symmetry_Int_Tables_number   1
_cell_volume   479.637
_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  0.212  0.728  0.392  1.0
  Li  Li1  1  0.392  0.212  0.728  1.0
  Li  Li2  1  0.238  0.642  0.814  1.0
  Li  Li3  1  0.982  0.982  0.982  1.0
  Li  Li4  1  0.728  0.392  0.212  1.0
  Li  Li5  1  0.642  0.814  0.238  1.0
  Li  Li6  1  0.814  0.238  0.642  1.0
  Cr  Cr7  1  0.142  0.142  0.142  1.0
  Cr  Cr8  1  0.645  0.645  0.645  1.0
  Cr  Cr9  1  0.355  0.355  0.355  1.0
  Fe  Fe10  1  0.848  0.848  0.848  1.0
  P  P11  1  0.046  0.453  0.748  1.0
  P  P12  1  0.453  0.748  0.046  1.0
  P  P13  1  0.748  0.046  0.453  1.0
  P  P14  1  0.251  0.959  0.542  1.0
  P  P15  1  0.542  0.251  0.959  1.0
  P  P16  1  0.959  0.542  0.251  1.0
  O  O17  1  0.490  0.710  0.876  1.0
  O  O18  1  0.710  0.876  0.490  1.0
  O  O19  1  0.876  0.490  0.710  1.0
  O  O20  1  0.079  0.263  0.905  1.0
  O  O21  1  0.230  0.436  0.579  1.0
  O  O22  1  0.035  0.611  0.790  1.0
  O  O23  1  0.263  0.905  0.079  1.0
  O  O24  1  0.436  0.579  0.230  1.0
  O  O25  1  0.579  0.230  0.436  1.0
  O  O26  1  0.209  0.974  0.379  1.0
  O  O27  1  0.087  0.940  0.726  1.0
  O  O28  1  0.379  0.209  0.974  1.0
  O  O29  1  0.611  0.790  0.035  1.0
  O  O30  1  0.905  0.079  0.263  1.0
  O  O31  1  0.790  0.035  0.611  1.0
  O  O32  1  0.413  0.770  0.569  1.0
  O  O33  1  0.569  0.413  0.770  1.0
  O  O34  1  0.726  0.087  0.940  1.0
  O  O35  1  0.974  0.379  0.209  1.0
  O  O36  1  0.770  0.569  0.413  1.0
  O  O37  1  0.940  0.726  0.087  1.0
  O  O38  1  0.123  0.502  0.300  1.0
  O  O39  1  0.300  0.123  0.502  1.0
  O  O40  1  0.502  0.300  0.123  1.0
[/CIF]
.
The material structure described by Li7Cr3Fe(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(6), and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Fe(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. In the second P site, P(2) is bonded to one O(5), one O(6), 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 Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Cr(2), and one P(2) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(3) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Cr(1), and one P(1) atom. In the fifth O site, O(3) is bonded to two equivalent Li(1), one Cr(3), and one P(1) atom to form distorted edge-sharing OLi2CrP trigonal pyramids. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(2) atom. In the eighth O site, O(6) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(2), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7Cr3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.719
_cell_length_b   8.719
_cell_length_c   8.719
_cell_angle_alpha   61.037
_cell_angle_beta   61.037
_cell_angle_gamma   61.037
_symmetry_Int_Tables_number   1
_cell_volume   479.637
_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  0.212  0.728  0.392  1.0
  Li  Li1  1  0.392  0.212  0.728  1.0
  Li  Li2  1  0.238  0.642  0.814  1.0
  Li  Li3  1  0.982  0.982  0.982  1.0
  Li  Li4  1  0.728  0.392  0.212  1.0
  Li  Li5  1  0.642  0.814  0.238  1.0
  Li  Li6  1  0.814  0.238  0.642  1.0
  Cr  Cr7  1  0.142  0.142  0.142  1.0
  Cr  Cr8  1  0.645  0.645  0.645  1.0
  Cr  Cr9  1  0.355  0.355  0.355  1.0
  Fe  Fe10  1  0.848  0.848  0.848  1.0
  P  P11  1  0.046  0.453  0.748  1.0
  P  P12  1  0.453  0.748  0.046  1.0
  P  P13  1  0.748  0.046  0.453  1.0
  P  P14  1  0.251  0.959  0.542  1.0
  P  P15  1  0.542  0.251  0.959  1.0
  P  P16  1  0.959  0.542  0.251  1.0
  O  O17  1  0.490  0.710  0.876  1.0
  O  O18  1  0.710  0.876  0.490  1.0
  O  O19  1  0.876  0.490  0.710  1.0
  O  O20  1  0.079  0.263  0.905  1.0
  O  O21  1  0.230  0.436  0.579  1.0
  O  O22  1  0.035  0.611  0.790  1.0
  O  O23  1  0.263  0.905  0.079  1.0
  O  O24  1  0.436  0.579  0.230  1.0
  O  O25  1  0.579  0.230  0.436  1.0
  O  O26  1  0.209  0.974  0.379  1.0
  O  O27  1  0.087  0.940  0.726  1.0
  O  O28  1  0.379  0.209  0.974  1.0
  O  O29  1  0.611  0.790  0.035  1.0
  O  O30  1  0.905  0.079  0.263  1.0
  O  O31  1  0.790  0.035  0.611  1.0
  O  O32  1  0.413  0.770  0.569  1.0
  O  O33  1  0.569  0.413  0.770  1.0
  O  O34  1  0.726  0.087  0.940  1.0
  O  O35  1  0.974  0.379  0.209  1.0
  O  O36  1  0.770  0.569  0.413  1.0
  O  O37  1  0.940  0.726  0.087  1.0
  O  O38  1  0.123  0.502  0.300  1.0
  O  O39  1  0.300  0.123  0.502  1.0
  O  O40  1  0.502  0.300  0.123  1.0
[/CIF]
.