The material structure described by Li2Cr2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(4), and one O(5) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CrO4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form corner-sharing CrO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(2) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one Cr(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Li(1) and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.224
_cell_length_c   6.538
_cell_angle_alpha   109.158
_cell_angle_beta   90.107
_cell_angle_gamma   116.145
_symmetry_Int_Tables_number   1
_cell_volume   290.403
_cell_formula_units_Z   2
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  0.172  0.058  0.298  1.0
  Li  Li1  1  0.300  0.573  0.705  1.0
  Li  Li2  1  0.700  0.427  0.295  1.0
  Li  Li3  1  0.828  0.942  0.702  1.0
  Cr  Cr4  1  0.172  0.492  0.216  1.0
  Cr  Cr5  1  0.615  0.901  0.201  1.0
  Cr  Cr6  1  0.385  0.099  0.799  1.0
  Cr  Cr7  1  0.828  0.508  0.784  1.0
  O  O8  1  0.050  0.621  0.350  1.0
  O  O9  1  0.013  0.282  0.006  1.0
  O  O10  1  0.373  0.656  0.097  1.0
  O  O11  1  0.266  0.406  0.378  1.0
  O  O12  1  0.420  0.880  0.685  1.0
  O  O13  1  0.237  0.119  0.627  1.0
  O  O14  1  0.284  0.086  0.017  1.0
  O  O15  1  0.716  0.914  0.983  1.0
  O  O16  1  0.763  0.881  0.373  1.0
  O  O17  1  0.580  0.120  0.315  1.0
  O  O18  1  0.734  0.594  0.622  1.0
  O  O19  1  0.627  0.344  0.903  1.0
  O  O20  1  0.987  0.718  0.994  1.0
  O  O21  1  0.950  0.379  0.650  1.0
[/CIF]
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The material structure described by Li2Cr2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(4), and one O(5) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing CrO4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form corner-sharing CrO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(2) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one Cr(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Li(1) and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.224
_cell_length_c   6.538
_cell_angle_alpha   109.158
_cell_angle_beta   90.107
_cell_angle_gamma   116.145
_symmetry_Int_Tables_number   1
_cell_volume   290.403
_cell_formula_units_Z   2
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  0.172  0.058  0.298  1.0
  Li  Li1  1  0.300  0.573  0.705  1.0
  Li  Li2  1  0.700  0.427  0.295  1.0
  Li  Li3  1  0.828  0.942  0.702  1.0
  Cr  Cr4  1  0.172  0.492  0.216  1.0
  Cr  Cr5  1  0.615  0.901  0.201  1.0
  Cr  Cr6  1  0.385  0.099  0.799  1.0
  Cr  Cr7  1  0.828  0.508  0.784  1.0
  O  O8  1  0.050  0.621  0.350  1.0
  O  O9  1  0.013  0.282  0.006  1.0
  O  O10  1  0.373  0.656  0.097  1.0
  O  O11  1  0.266  0.406  0.378  1.0
  O  O12  1  0.420  0.880  0.685  1.0
  O  O13  1  0.237  0.119  0.627  1.0
  O  O14  1  0.284  0.086  0.017  1.0
  O  O15  1  0.716  0.914  0.983  1.0
  O  O16  1  0.763  0.881  0.373  1.0
  O  O17  1  0.580  0.120  0.315  1.0
  O  O18  1  0.734  0.594  0.622  1.0
  O  O19  1  0.627  0.344  0.903  1.0
  O  O20  1  0.987  0.718  0.994  1.0
  O  O21  1  0.950  0.379  0.650  1.0
[/CIF]
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