The material described by Li2Cr2O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra, corners with two equivalent Cr(2)O4 tetrahedra, corners with two equivalent Cr(4)O4 tetrahedra, and  an edgeedge with one Li(2)O5 square pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(14), one O(3), one O(5), and one O(8) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra, corners with two equivalent Cr(4)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 76°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(2), one O(4), and one O(7) atom. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(12), one O(13), and one O(5) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(3)O4 tetrahedra,  a cornercorner with one Cr(4)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, and corners with two equivalent Cr(2)O4 tetrahedra. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(13), one O(2), one O(5), and one O(6) atom to form CrO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(3)O4 tetrahedra, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the second Cr site, Cr(2) is bonded to one O(10), one O(11), one O(3), and one O(9) atom to form CrO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(4)O4 tetrahedra, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-57°. In the third Cr site, Cr(3) is bonded to one O(1), one O(12), one O(6), and one O(7) atom to form CrO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(1)O4 tetrahedra, and  a cornercorner with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the fourth Cr site, Cr(4) is bonded to one O(11), one O(14), one O(4), and one O(8) atom to form CrO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one Cr(2)O4 tetrahedra, and  a cornercorner with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 62-68°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Li(3), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Cr(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one Cr(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Cr(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Cr(2), and one Cr(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one Cr(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one Cr(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Li(2) and one Cr(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.667
_cell_length_b   8.766
_cell_length_c   9.753
_cell_angle_alpha   76.577
_cell_angle_beta   68.852
_cell_angle_gamma   71.313
_symmetry_Int_Tables_number   1
_cell_volume   574.038
_cell_formula_units_Z   4
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  0.041  0.266  0.359  1.0
  Li  Li1  1  0.014  0.092  0.723  1.0
  Li  Li2  1  0.531  0.209  0.180  1.0
  Li  Li3  1  0.517  0.602  0.216  1.0
  Li  Li4  1  0.483  0.398  0.784  1.0
  Li  Li5  1  0.469  0.791  0.820  1.0
  Li  Li6  1  0.986  0.908  0.277  1.0
  Li  Li7  1  0.959  0.734  0.641  1.0
  Cr  Cr8  1  0.174  0.588  0.087  1.0
  Cr  Cr9  1  0.294  0.380  0.536  1.0
  Cr  Cr10  1  0.210  0.146  0.988  1.0
  Cr  Cr11  1  0.319  0.912  0.437  1.0
  Cr  Cr12  1  0.681  0.088  0.563  1.0
  Cr  Cr13  1  0.790  0.854  0.012  1.0
  Cr  Cr14  1  0.706  0.620  0.464  1.0
  Cr  Cr15  1  0.826  0.412  0.913  1.0
  O  O16  1  0.087  0.108  0.163  1.0
  O  O17  1  0.198  0.405  0.176  1.0
  O  O18  1  0.117  0.303  0.557  1.0
  O  O19  1  0.333  0.087  0.333  1.0
  O  O20  1  0.240  0.699  0.164  1.0
  O  O21  1  0.073  0.327  0.905  1.0
  O  O22  1  0.246  0.996  0.900  1.0
  O  O23  1  0.133  0.864  0.430  1.0
  O  O24  1  0.212  0.550  0.607  1.0
  O  O25  1  0.411  0.412  0.360  1.0
  O  O26  1  0.466  0.245  0.628  1.0
  O  O27  1  0.414  0.181  0.970  1.0
  O  O28  1  0.685  0.415  0.086  1.0
  O  O29  1  0.721  0.066  0.392  1.0
  O  O30  1  0.279  0.934  0.608  1.0
  O  O31  1  0.315  0.585  0.914  1.0
  O  O32  1  0.586  0.819  0.030  1.0
  O  O33  1  0.534  0.755  0.372  1.0
  O  O34  1  0.589  0.588  0.640  1.0
  O  O35  1  0.788  0.450  0.393  1.0
  O  O36  1  0.867  0.136  0.570  1.0
  O  O37  1  0.754  0.004  0.100  1.0
  O  O38  1  0.927  0.673  0.095  1.0
  O  O39  1  0.760  0.301  0.836  1.0
  O  O40  1  0.667  0.913  0.667  1.0
  O  O41  1  0.883  0.697  0.443  1.0
  O  O42  1  0.802  0.595  0.824  1.0
  O  O43  1  0.913  0.892  0.837  1.0
[/CIF]
.
The material described by Li2Cr2O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra, corners with two equivalent Cr(2)O4 tetrahedra, corners with two equivalent Cr(4)O4 tetrahedra, and  an edgeedge with one Li(2)O5 square pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(14), one O(3), one O(5), and one O(8) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Cr(1)O4 tetrahedra,  a cornercorner with one Cr(2)O4 tetrahedra,  a cornercorner with one Cr(3)O4 tetrahedra, corners with two equivalent Cr(4)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 76°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(2), one O(4), and one O(7) atom. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(12), one O(13), and one O(5) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(3)O4 tetrahedra,  a cornercorner with one Cr(4)O4 tetrahedra, corners with two equivalent Cr(1)O4 tetrahedra, and corners with two equivalent Cr(2)O4 tetrahedra. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(13), one O(2), one O(5), and one O(6) atom to form CrO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(3)O4 tetrahedra, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the second Cr site, Cr(2) is bonded to one O(10), one O(11), one O(3), and one O(9) atom to form CrO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(4)O4 tetrahedra, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-57°. In the third Cr site, Cr(3) is bonded to one O(1), one O(12), one O(6), and one O(7) atom to form CrO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Cr(1)O4 tetrahedra, and  a cornercorner with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the fourth Cr site, Cr(4) is bonded to one O(11), one O(14), one O(4), and one O(8) atom to form CrO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one Cr(2)O4 tetrahedra, and  a cornercorner with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 62-68°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Li(3), and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Cr(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one Cr(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Cr(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Cr(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one Cr(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Cr(2), and one Cr(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one Cr(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one Cr(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Li(2) and one Cr(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.667
_cell_length_b   8.766
_cell_length_c   9.753
_cell_angle_alpha   76.577
_cell_angle_beta   68.852
_cell_angle_gamma   71.313
_symmetry_Int_Tables_number   1
_cell_volume   574.038
_cell_formula_units_Z   4
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  0.041  0.266  0.359  1.0
  Li  Li1  1  0.014  0.092  0.723  1.0
  Li  Li2  1  0.531  0.209  0.180  1.0
  Li  Li3  1  0.517  0.602  0.216  1.0
  Li  Li4  1  0.483  0.398  0.784  1.0
  Li  Li5  1  0.469  0.791  0.820  1.0
  Li  Li6  1  0.986  0.908  0.277  1.0
  Li  Li7  1  0.959  0.734  0.641  1.0
  Cr  Cr8  1  0.174  0.588  0.087  1.0
  Cr  Cr9  1  0.294  0.380  0.536  1.0
  Cr  Cr10  1  0.210  0.146  0.988  1.0
  Cr  Cr11  1  0.319  0.912  0.437  1.0
  Cr  Cr12  1  0.681  0.088  0.563  1.0
  Cr  Cr13  1  0.790  0.854  0.012  1.0
  Cr  Cr14  1  0.706  0.620  0.464  1.0
  Cr  Cr15  1  0.826  0.412  0.913  1.0
  O  O16  1  0.087  0.108  0.163  1.0
  O  O17  1  0.198  0.405  0.176  1.0
  O  O18  1  0.117  0.303  0.557  1.0
  O  O19  1  0.333  0.087  0.333  1.0
  O  O20  1  0.240  0.699  0.164  1.0
  O  O21  1  0.073  0.327  0.905  1.0
  O  O22  1  0.246  0.996  0.900  1.0
  O  O23  1  0.133  0.864  0.430  1.0
  O  O24  1  0.212  0.550  0.607  1.0
  O  O25  1  0.411  0.412  0.360  1.0
  O  O26  1  0.466  0.245  0.628  1.0
  O  O27  1  0.414  0.181  0.970  1.0
  O  O28  1  0.685  0.415  0.086  1.0
  O  O29  1  0.721  0.066  0.392  1.0
  O  O30  1  0.279  0.934  0.608  1.0
  O  O31  1  0.315  0.585  0.914  1.0
  O  O32  1  0.586  0.819  0.030  1.0
  O  O33  1  0.534  0.755  0.372  1.0
  O  O34  1  0.589  0.588  0.640  1.0
  O  O35  1  0.788  0.450  0.393  1.0
  O  O36  1  0.867  0.136  0.570  1.0
  O  O37  1  0.754  0.004  0.100  1.0
  O  O38  1  0.927  0.673  0.095  1.0
  O  O39  1  0.760  0.301  0.836  1.0
  O  O40  1  0.667  0.913  0.667  1.0
  O  O41  1  0.883  0.697  0.443  1.0
  O  O42  1  0.802  0.595  0.824  1.0
  O  O43  1  0.913  0.892  0.837  1.0
[/CIF]
.