The material described by Li2Cr2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with five equivalent Cr(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CrO4 tetrahedra that share  a cornercorner with one Cr(1)O4 tetrahedra and corners with five equivalent Li(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   9.956
_cell_angle_alpha   75.711
_cell_angle_beta   75.711
_cell_angle_gamma   95.908
_symmetry_Int_Tables_number   1
_cell_volume   280.573
_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  0.621  0.272  0.479  1.0
  Li  Li1  1  0.728  0.379  0.021  1.0
  Li  Li2  1  0.272  0.621  0.979  1.0
  Li  Li3  1  0.379  0.728  0.521  1.0
  Cr  Cr4  1  0.821  0.788  0.209  1.0
  Cr  Cr5  1  0.788  0.821  0.709  1.0
  Cr  Cr6  1  0.212  0.179  0.291  1.0
  Cr  Cr7  1  0.179  0.212  0.791  1.0
  O  O8  1  0.717  0.017  0.119  1.0
  O  O9  1  0.902  0.597  0.112  1.0
  O  O10  1  0.606  0.635  0.359  1.0
  O  O11  1  0.017  0.717  0.619  1.0
  O  O12  1  0.092  0.908  0.250  1.0
  O  O13  1  0.597  0.902  0.612  1.0
  O  O14  1  0.635  0.606  0.859  1.0
  O  O15  1  0.365  0.394  0.141  1.0
  O  O16  1  0.403  0.098  0.388  1.0
  O  O17  1  0.908  0.092  0.750  1.0
  O  O18  1  0.983  0.283  0.381  1.0
  O  O19  1  0.394  0.365  0.641  1.0
  O  O20  1  0.098  0.403  0.888  1.0
  O  O21  1  0.283  0.983  0.881  1.0
[/CIF]
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The material described by Li2Cr2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with five equivalent Cr(1)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CrO4 tetrahedra that share  a cornercorner with one Cr(1)O4 tetrahedra and corners with five equivalent Li(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Li2Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   9.956
_cell_angle_alpha   75.711
_cell_angle_beta   75.711
_cell_angle_gamma   95.908
_symmetry_Int_Tables_number   1
_cell_volume   280.573
_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  0.621  0.272  0.479  1.0
  Li  Li1  1  0.728  0.379  0.021  1.0
  Li  Li2  1  0.272  0.621  0.979  1.0
  Li  Li3  1  0.379  0.728  0.521  1.0
  Cr  Cr4  1  0.821  0.788  0.209  1.0
  Cr  Cr5  1  0.788  0.821  0.709  1.0
  Cr  Cr6  1  0.212  0.179  0.291  1.0
  Cr  Cr7  1  0.179  0.212  0.791  1.0
  O  O8  1  0.717  0.017  0.119  1.0
  O  O9  1  0.902  0.597  0.112  1.0
  O  O10  1  0.606  0.635  0.359  1.0
  O  O11  1  0.017  0.717  0.619  1.0
  O  O12  1  0.092  0.908  0.250  1.0
  O  O13  1  0.597  0.902  0.612  1.0
  O  O14  1  0.635  0.606  0.859  1.0
  O  O15  1  0.365  0.394  0.141  1.0
  O  O16  1  0.403  0.098  0.388  1.0
  O  O17  1  0.908  0.092  0.750  1.0
  O  O18  1  0.983  0.283  0.381  1.0
  O  O19  1  0.394  0.365  0.641  1.0
  O  O20  1  0.098  0.403  0.888  1.0
  O  O21  1  0.283  0.983  0.881  1.0
[/CIF]
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