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 5-coordinate geometry to one O(1), 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 1-coordinate geometry to one O(4), one O(5), and one O(6) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cr(1) and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 3-coordinate geometry to one Li(1), one Li(2), and one Cr(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Li(1) and one Cr(2) atom. is represented by the CIF card [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.538
_cell_length_b   7.224
_cell_length_c   7.362
_cell_angle_alpha   116.145
_cell_angle_beta   90.107
_cell_angle_gamma   109.158
_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  0.702  0.114  0.828  1.0
  Li  Li1  1  0.295  0.728  0.700  1.0
  Li  Li2  1  0.705  0.272  0.300  1.0
  Li  Li3  1  0.298  0.886  0.172  1.0
  Cr  Cr4  1  0.784  0.681  0.828  1.0
  Cr  Cr5  1  0.799  0.713  0.385  1.0
  Cr  Cr6  1  0.201  0.287  0.615  1.0
  Cr  Cr7  1  0.216  0.319  0.172  1.0
  O  O8  1  0.650  0.429  0.950  1.0
  O  O9  1  0.994  0.731  0.987  1.0
  O  O10  1  0.903  0.717  0.627  1.0
  O  O11  1  0.622  0.860  0.734  1.0
  O  O12  1  0.315  0.540  0.580  1.0
  O  O13  1  0.373  0.118  0.763  1.0
  O  O14  1  0.983  0.198  0.716  1.0
  O  O15  1  0.017  0.802  0.284  1.0
  O  O16  1  0.627  0.882  0.237  1.0
  O  O17  1  0.685  0.460  0.420  1.0
  O  O18  1  0.378  0.140  0.266  1.0
  O  O19  1  0.097  0.283  0.373  1.0
  O  O20  1  0.006  0.269  0.013  1.0
  O  O21  1  0.350  0.571  0.050  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 5-coordinate geometry to one O(1), 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 1-coordinate geometry to one O(4), one O(5), and one O(6) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cr(1) and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 3-coordinate geometry to one Li(1), one Li(2), and one Cr(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Li(1) and one Cr(2) atom. is represented by the CIF card [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.538
_cell_length_b   7.224
_cell_length_c   7.362
_cell_angle_alpha   116.145
_cell_angle_beta   90.107
_cell_angle_gamma   109.158
_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  0.702  0.114  0.828  1.0
  Li  Li1  1  0.295  0.728  0.700  1.0
  Li  Li2  1  0.705  0.272  0.300  1.0
  Li  Li3  1  0.298  0.886  0.172  1.0
  Cr  Cr4  1  0.784  0.681  0.828  1.0
  Cr  Cr5  1  0.799  0.713  0.385  1.0
  Cr  Cr6  1  0.201  0.287  0.615  1.0
  Cr  Cr7  1  0.216  0.319  0.172  1.0
  O  O8  1  0.650  0.429  0.950  1.0
  O  O9  1  0.994  0.731  0.987  1.0
  O  O10  1  0.903  0.717  0.627  1.0
  O  O11  1  0.622  0.860  0.734  1.0
  O  O12  1  0.315  0.540  0.580  1.0
  O  O13  1  0.373  0.118  0.763  1.0
  O  O14  1  0.983  0.198  0.716  1.0
  O  O15  1  0.017  0.802  0.284  1.0
  O  O16  1  0.627  0.882  0.237  1.0
  O  O17  1  0.685  0.460  0.420  1.0
  O  O18  1  0.378  0.140  0.266  1.0
  O  O19  1  0.097  0.283  0.373  1.0
  O  O20  1  0.006  0.269  0.013  1.0
  O  O21  1  0.350  0.571  0.050  1.0
[/CIF]
.