The crystal structure described by Li3Cr2P2(O4F)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted LiO4F2 octahedra that share corners with two equivalent Cr(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)O4F trigonal bipyramids, and faces with two equivalent Cr(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and one F(1) atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent Cr(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O4F2 octahedra, edges with two equivalent Cr(2)O4F2 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-47°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Li(2)O4F trigonal bipyramids, and faces with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Cr(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-58°. 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 corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Cr(1)O4F2 octahedra, corners with two equivalent Cr(2)O4F2 octahedra, corners with two equivalent Li(2)O4F trigonal bipyramids, and  an edgeedge with one Li(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Cr(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Cr(2), and one P(1) atom. F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_Li3Cr2P2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.272
_cell_length_b   5.293
_cell_length_c   7.560
_cell_angle_alpha   105.854
_cell_angle_beta   106.821
_cell_angle_gamma   97.474
_symmetry_Int_Tables_number   1
_cell_volume   189.165
_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
  Cr  Cr0  1  1.000  1.000  0.500  1.0
  Cr  Cr1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.914  0.167  0.295  1.0
  F  F3  1  0.086  0.833  0.705  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Li  Li5  1  0.585  0.241  0.148  1.0
  Li  Li6  1  0.416  0.759  0.852  1.0
  O  O7  1  0.649  0.127  0.883  1.0
  O  O8  1  0.351  0.873  0.117  1.0
  O  O9  1  0.795  0.253  0.618  1.0
  O  O10  1  0.205  0.747  0.382  1.0
  O  O11  1  0.330  0.307  0.646  1.0
  O  O12  1  0.670  0.693  0.354  1.0
  O  O13  1  0.743  0.618  0.898  1.0
  O  O14  1  0.257  0.382  0.102  1.0
  P  P15  1  0.635  0.323  0.761  1.0
  P  P16  1  0.365  0.677  0.239  1.0
[/CIF]
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The crystal structure described by Li3Cr2P2(O4F)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted LiO4F2 octahedra that share corners with two equivalent Cr(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)O4F trigonal bipyramids, and faces with two equivalent Cr(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and one F(1) atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent Cr(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O4F2 octahedra, edges with two equivalent Cr(2)O4F2 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-47°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Cr(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Li(2)O4F trigonal bipyramids, and faces with two equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form CrO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Cr(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-58°. 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 corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Cr(1)O4F2 octahedra, corners with two equivalent Cr(2)O4F2 octahedra, corners with two equivalent Li(2)O4F trigonal bipyramids, and  an edgeedge with one Li(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one Cr(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Cr(2), and one P(1) atom. F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_Li3Cr2P2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.272
_cell_length_b   5.293
_cell_length_c   7.560
_cell_angle_alpha   105.854
_cell_angle_beta   106.821
_cell_angle_gamma   97.474
_symmetry_Int_Tables_number   1
_cell_volume   189.165
_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
  Cr  Cr0  1  1.000  1.000  0.500  1.0
  Cr  Cr1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.914  0.167  0.295  1.0
  F  F3  1  0.086  0.833  0.705  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Li  Li5  1  0.585  0.241  0.148  1.0
  Li  Li6  1  0.416  0.759  0.852  1.0
  O  O7  1  0.649  0.127  0.883  1.0
  O  O8  1  0.351  0.873  0.117  1.0
  O  O9  1  0.795  0.253  0.618  1.0
  O  O10  1  0.205  0.747  0.382  1.0
  O  O11  1  0.330  0.307  0.646  1.0
  O  O12  1  0.670  0.693  0.354  1.0
  O  O13  1  0.743  0.618  0.898  1.0
  O  O14  1  0.257  0.382  0.102  1.0
  P  P15  1  0.635  0.323  0.761  1.0
  P  P16  1  0.365  0.677  0.239  1.0
[/CIF]
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