The material described by Li10Cr3P6(O4F)6 crystallizes in the trigonal P3 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(5) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Cr(1)O4F2 octahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with three equivalent Li(4)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one F(2) atom. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent F(2) atoms. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form distorted LiO4F trigonal bipyramids that share  a cornercorner with one Cr(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O3F3 octahedra, and  an edgeedge with one Cr(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fifth Li site, Li(5) is bonded in a trigonal non-coplanar geometry to three equivalent O(7) atoms. In the sixth Li site, Li(6) is bonded in a trigonal non-coplanar geometry to three equivalent O(8) atoms. Cr(1) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom to form CrO4F2 octahedra that share  a cornercorner with one Li(1)O3F3 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(4)O4F trigonal bipyramid, and  an edgeedge with one Li(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O4F2 octahedra and corners with two equivalent Li(4)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-46°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O3F3 octahedra, corners with two equivalent Cr(1)O4F2 octahedra, and corners with two equivalent Li(4)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), and one P(2) atom to form distorted corner-sharing OLi3P tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one P(1) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Li(6) and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Li10Cr3P6(O4F)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.166
_cell_length_b   10.166
_cell_length_c   6.508
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   582.480
_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  0.667  0.333  0.581  1.0
  Li  Li1  1  0.874  0.706  0.476  1.0
  Li  Li2  1  0.833  0.126  0.476  1.0
  Li  Li3  1  0.000  0.000  0.287  1.0
  Li  Li4  1  0.294  0.167  0.476  1.0
  Li  Li5  1  0.968  0.507  0.746  1.0
  Li  Li6  1  0.493  0.460  0.746  1.0
  Li  Li7  1  0.333  0.667  0.834  1.0
  Li  Li8  1  0.333  0.667  0.360  1.0
  Li  Li9  1  0.540  0.032  0.746  1.0
  Cr  Cr10  1  0.838  0.667  0.002  1.0
  Cr  Cr11  1  0.829  0.162  0.002  1.0
  Cr  Cr12  1  0.333  0.171  0.002  1.0
  P  P13  1  0.708  0.842  0.739  1.0
  P  P14  1  0.158  0.866  0.739  1.0
  P  P15  1  0.134  0.292  0.739  1.0
  P  P16  1  0.957  0.479  0.265  1.0
  P  P17  1  0.521  0.478  0.265  1.0
  P  P18  1  0.522  0.043  0.265  1.0
  O  O19  1  0.695  0.594  0.228  1.0
  O  O20  1  0.788  0.813  0.927  1.0
  O  O21  1  0.792  0.845  0.542  1.0
  O  O22  1  0.994  0.727  0.774  1.0
  O  O23  1  0.733  0.006  0.774  1.0
  O  O24  1  0.155  0.947  0.542  1.0
  O  O25  1  0.187  0.974  0.927  1.0
  O  O26  1  0.026  0.212  0.927  1.0
  O  O27  1  0.899  0.305  0.228  1.0
  O  O28  1  0.053  0.208  0.542  1.0
  O  O29  1  0.880  0.496  0.457  1.0
  O  O30  1  0.905  0.527  0.065  1.0
  O  O31  1  0.406  0.101  0.228  1.0
  O  O32  1  0.273  0.267  0.774  1.0
  O  O33  1  0.184  0.462  0.739  1.0
  O  O34  1  0.473  0.377  0.065  1.0
  O  O35  1  0.504  0.384  0.457  1.0
  O  O36  1  0.278  0.816  0.739  1.0
  O  O37  1  0.538  0.722  0.739  1.0
  O  O38  1  0.616  0.120  0.457  1.0
  O  O39  1  0.623  0.095  0.065  1.0
  O  O40  1  0.129  0.567  0.275  1.0
  O  O41  1  0.433  0.562  0.275  1.0
  O  O42  1  0.438  0.871  0.275  1.0
  F  F43  1  0.704  0.528  0.792  1.0
  F  F44  1  0.967  0.802  0.210  1.0
  F  F45  1  0.835  0.033  0.210  1.0
  F  F46  1  0.824  0.296  0.792  1.0
  F  F47  1  0.198  0.165  0.210  1.0
  F  F48  1  0.472  0.176  0.792  1.0
[/CIF]
.
The material described by Li10Cr3P6(O4F)6 crystallizes in the trigonal P3 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(5) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Cr(1)O4F2 octahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with three equivalent Li(4)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one F(2) atom. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent F(2) atoms. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form distorted LiO4F trigonal bipyramids that share  a cornercorner with one Cr(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O3F3 octahedra, and  an edgeedge with one Cr(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fifth Li site, Li(5) is bonded in a trigonal non-coplanar geometry to three equivalent O(7) atoms. In the sixth Li site, Li(6) is bonded in a trigonal non-coplanar geometry to three equivalent O(8) atoms. Cr(1) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom to form CrO4F2 octahedra that share  a cornercorner with one Li(1)O3F3 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(4)O4F trigonal bipyramid, and  an edgeedge with one Li(4)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O4F2 octahedra and corners with two equivalent Li(4)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-46°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O3F3 octahedra, corners with two equivalent Cr(1)O4F2 octahedra, and corners with two equivalent Li(4)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), and one P(2) atom to form distorted corner-sharing OLi3P tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Cr(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one P(1) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Li(6) and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Li10Cr3P6(O4F)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.166
_cell_length_b   10.166
_cell_length_c   6.508
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   582.480
_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  0.667  0.333  0.581  1.0
  Li  Li1  1  0.874  0.706  0.476  1.0
  Li  Li2  1  0.833  0.126  0.476  1.0
  Li  Li3  1  0.000  0.000  0.287  1.0
  Li  Li4  1  0.294  0.167  0.476  1.0
  Li  Li5  1  0.968  0.507  0.746  1.0
  Li  Li6  1  0.493  0.460  0.746  1.0
  Li  Li7  1  0.333  0.667  0.834  1.0
  Li  Li8  1  0.333  0.667  0.360  1.0
  Li  Li9  1  0.540  0.032  0.746  1.0
  Cr  Cr10  1  0.838  0.667  0.002  1.0
  Cr  Cr11  1  0.829  0.162  0.002  1.0
  Cr  Cr12  1  0.333  0.171  0.002  1.0
  P  P13  1  0.708  0.842  0.739  1.0
  P  P14  1  0.158  0.866  0.739  1.0
  P  P15  1  0.134  0.292  0.739  1.0
  P  P16  1  0.957  0.479  0.265  1.0
  P  P17  1  0.521  0.478  0.265  1.0
  P  P18  1  0.522  0.043  0.265  1.0
  O  O19  1  0.695  0.594  0.228  1.0
  O  O20  1  0.788  0.813  0.927  1.0
  O  O21  1  0.792  0.845  0.542  1.0
  O  O22  1  0.994  0.727  0.774  1.0
  O  O23  1  0.733  0.006  0.774  1.0
  O  O24  1  0.155  0.947  0.542  1.0
  O  O25  1  0.187  0.974  0.927  1.0
  O  O26  1  0.026  0.212  0.927  1.0
  O  O27  1  0.899  0.305  0.228  1.0
  O  O28  1  0.053  0.208  0.542  1.0
  O  O29  1  0.880  0.496  0.457  1.0
  O  O30  1  0.905  0.527  0.065  1.0
  O  O31  1  0.406  0.101  0.228  1.0
  O  O32  1  0.273  0.267  0.774  1.0
  O  O33  1  0.184  0.462  0.739  1.0
  O  O34  1  0.473  0.377  0.065  1.0
  O  O35  1  0.504  0.384  0.457  1.0
  O  O36  1  0.278  0.816  0.739  1.0
  O  O37  1  0.538  0.722  0.739  1.0
  O  O38  1  0.616  0.120  0.457  1.0
  O  O39  1  0.623  0.095  0.065  1.0
  O  O40  1  0.129  0.567  0.275  1.0
  O  O41  1  0.433  0.562  0.275  1.0
  O  O42  1  0.438  0.871  0.275  1.0
  F  F43  1  0.704  0.528  0.792  1.0
  F  F44  1  0.967  0.802  0.210  1.0
  F  F45  1  0.835  0.033  0.210  1.0
  F  F46  1  0.824  0.296  0.792  1.0
  F  F47  1  0.198  0.165  0.210  1.0
  F  F48  1  0.472  0.176  0.792  1.0
[/CIF]
.