The material described by Li6NbCr3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. Nb(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form NbO6 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 three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form 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, and  a cornercorner with one P(6)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form 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, and  a cornercorner with one P(6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom. 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 Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. 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 Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-50°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-42°. 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 Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-40°. 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 Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(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 Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Cr(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Cr(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Cr(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal pyramidal geometry to one Li(2), one Li(3), one Cr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Nb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Cr(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Cr(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Cr(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one Nb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Cr(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Cr(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), one Nb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Cr(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Cr(3), and one P(1) atom. is represented by the CIF file [CIF]
data_Li6NbCr3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.626
_cell_length_b   8.633
_cell_length_c   8.747
_cell_angle_alpha   61.292
_cell_angle_beta   62.152
_cell_angle_gamma   62.022
_symmetry_Int_Tables_number   1
_cell_volume   479.345
_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  0.992  0.972  0.997  1.0
  Li  Li1  1  0.852  0.255  0.641  1.0
  Li  Li2  1  0.491  0.524  0.510  1.0
  Li  Li3  1  0.161  0.699  0.354  1.0
  Li  Li4  1  0.706  0.350  0.163  1.0
  Li  Li5  1  0.349  0.170  0.699  1.0
  Nb  Nb6  1  0.149  0.146  0.149  1.0
  Cr  Cr7  1  0.852  0.858  0.861  1.0
  Cr  Cr8  1  0.640  0.641  0.646  1.0
  Cr  Cr9  1  0.352  0.349  0.345  1.0
  P  P10  1  0.251  0.944  0.563  1.0
  P  P11  1  0.941  0.561  0.255  1.0
  P  P12  1  0.564  0.252  0.944  1.0
  P  P13  1  0.461  0.748  0.038  1.0
  P  P14  1  0.035  0.464  0.752  1.0
  P  P15  1  0.749  0.042  0.468  1.0
  O  O16  1  0.713  0.869  0.505  1.0
  O  O17  1  0.487  0.707  0.875  1.0
  O  O18  1  0.084  0.934  0.742  1.0
  O  O19  1  0.880  0.471  0.704  1.0
  O  O20  1  0.409  0.759  0.572  1.0
  O  O21  1  0.193  0.990  0.396  1.0
  O  O22  1  0.915  0.747  0.097  1.0
  O  O23  1  0.762  0.551  0.422  1.0
  O  O24  1  0.572  0.407  0.753  1.0
  O  O25  1  0.615  0.809  0.008  1.0
  O  O26  1  0.265  0.904  0.075  1.0
  O  O27  1  0.983  0.625  0.811  1.0
  O  O28  1  0.991  0.393  0.196  1.0
  O  O29  1  0.753  0.096  0.913  1.0
  O  O30  1  0.398  0.189  0.995  1.0
  O  O31  1  0.443  0.582  0.223  1.0
  O  O32  1  0.222  0.453  0.595  1.0
  O  O33  1  0.072  0.269  0.911  1.0
  O  O34  1  0.806  0.027  0.619  1.0
  O  O35  1  0.585  0.226  0.443  1.0
  O  O36  1  0.098  0.535  0.311  1.0
  O  O37  1  0.906  0.071  0.275  1.0
  O  O38  1  0.550  0.308  0.090  1.0
  O  O39  1  0.304  0.106  0.533  1.0
[/CIF]
.
The material described by Li6NbCr3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. Nb(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form NbO6 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 three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form 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, and  a cornercorner with one P(6)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form 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, and  a cornercorner with one P(6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom. 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 Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. 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 Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-47°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-50°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-42°. 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 Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-40°. 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 Nb(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra, and  a cornercorner with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(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 Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Cr(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Cr(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Cr(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal pyramidal geometry to one Li(2), one Li(3), one Cr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Nb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Cr(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Cr(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Cr(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one Nb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Cr(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Cr(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), one Nb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Cr(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Cr(3), and one P(1) atom. is represented by the CIF file [CIF]
data_Li6NbCr3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.626
_cell_length_b   8.633
_cell_length_c   8.747
_cell_angle_alpha   61.292
_cell_angle_beta   62.152
_cell_angle_gamma   62.022
_symmetry_Int_Tables_number   1
_cell_volume   479.345
_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  0.992  0.972  0.997  1.0
  Li  Li1  1  0.852  0.255  0.641  1.0
  Li  Li2  1  0.491  0.524  0.510  1.0
  Li  Li3  1  0.161  0.699  0.354  1.0
  Li  Li4  1  0.706  0.350  0.163  1.0
  Li  Li5  1  0.349  0.170  0.699  1.0
  Nb  Nb6  1  0.149  0.146  0.149  1.0
  Cr  Cr7  1  0.852  0.858  0.861  1.0
  Cr  Cr8  1  0.640  0.641  0.646  1.0
  Cr  Cr9  1  0.352  0.349  0.345  1.0
  P  P10  1  0.251  0.944  0.563  1.0
  P  P11  1  0.941  0.561  0.255  1.0
  P  P12  1  0.564  0.252  0.944  1.0
  P  P13  1  0.461  0.748  0.038  1.0
  P  P14  1  0.035  0.464  0.752  1.0
  P  P15  1  0.749  0.042  0.468  1.0
  O  O16  1  0.713  0.869  0.505  1.0
  O  O17  1  0.487  0.707  0.875  1.0
  O  O18  1  0.084  0.934  0.742  1.0
  O  O19  1  0.880  0.471  0.704  1.0
  O  O20  1  0.409  0.759  0.572  1.0
  O  O21  1  0.193  0.990  0.396  1.0
  O  O22  1  0.915  0.747  0.097  1.0
  O  O23  1  0.762  0.551  0.422  1.0
  O  O24  1  0.572  0.407  0.753  1.0
  O  O25  1  0.615  0.809  0.008  1.0
  O  O26  1  0.265  0.904  0.075  1.0
  O  O27  1  0.983  0.625  0.811  1.0
  O  O28  1  0.991  0.393  0.196  1.0
  O  O29  1  0.753  0.096  0.913  1.0
  O  O30  1  0.398  0.189  0.995  1.0
  O  O31  1  0.443  0.582  0.223  1.0
  O  O32  1  0.222  0.453  0.595  1.0
  O  O33  1  0.072  0.269  0.911  1.0
  O  O34  1  0.806  0.027  0.619  1.0
  O  O35  1  0.585  0.226  0.443  1.0
  O  O36  1  0.098  0.535  0.311  1.0
  O  O37  1  0.906  0.071  0.275  1.0
  O  O38  1  0.550  0.308  0.090  1.0
  O  O39  1  0.304  0.106  0.533  1.0
[/CIF]
.