The material structure described by Li4CrO5 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(5), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent Li(5), two equivalent O(3), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Cr(1), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(1), one O(2), and one O(3) atom. In the fifth Li site, Li(5) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(5), one Cr(1), one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cr(1) is bonded in a 1-coordinate geometry to one Li(3), one Li(5), one O(2), one O(4), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(3), one Li(4), and one Li(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), two equivalent Li(5), one Cr(1), and one O(3) atom. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(1), one Li(2), one Li(4), two equivalent Li(5), two equivalent Cr(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), two equivalent Li(5), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(1), one Li(3), and one Li(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   5.116
_cell_length_c   7.566
_cell_angle_alpha   106.332
_cell_angle_beta   102.922
_cell_angle_gamma   102.242
_symmetry_Int_Tables_number   1
_cell_volume   172.832
_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  0.881  0.482  0.706  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.305  0.488  0.904  1.0
  Li  Li4  1  0.293  0.993  0.390  1.0
  Li  Li5  1  0.707  0.007  0.610  1.0
  Li  Li6  1  0.695  0.512  0.096  1.0
  Li  Li7  1  0.119  0.518  0.294  1.0
  Cr  Cr8  1  0.874  0.032  0.218  1.0
  Cr  Cr9  1  0.126  0.968  0.782  1.0
  O  O10  1  0.898  0.220  0.978  1.0
  O  O11  1  0.539  0.768  0.246  1.0
  O  O12  1  0.905  0.768  0.413  1.0
  O  O13  1  0.286  0.771  0.660  1.0
  O  O14  1  0.745  0.769  0.842  1.0
  O  O15  1  0.255  0.231  0.158  1.0
  O  O16  1  0.714  0.229  0.340  1.0
  O  O17  1  0.095  0.232  0.587  1.0
  O  O18  1  0.461  0.232  0.754  1.0
  O  O19  1  0.102  0.780  0.022  1.0
[/CIF]
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The material structure described by Li4CrO5 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(5), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent Li(5), two equivalent O(3), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Cr(1), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(1), one O(2), and one O(3) atom. In the fifth Li site, Li(5) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(5), one Cr(1), one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cr(1) is bonded in a 1-coordinate geometry to one Li(3), one Li(5), one O(2), one O(4), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(3), one Li(4), and one Li(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), two equivalent Li(5), one Cr(1), and one O(3) atom. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(1), one Li(2), one Li(4), two equivalent Li(5), two equivalent Cr(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), two equivalent Li(5), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(1), one Li(3), and one Li(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   5.116
_cell_length_c   7.566
_cell_angle_alpha   106.332
_cell_angle_beta   102.922
_cell_angle_gamma   102.242
_symmetry_Int_Tables_number   1
_cell_volume   172.832
_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  0.881  0.482  0.706  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.305  0.488  0.904  1.0
  Li  Li4  1  0.293  0.993  0.390  1.0
  Li  Li5  1  0.707  0.007  0.610  1.0
  Li  Li6  1  0.695  0.512  0.096  1.0
  Li  Li7  1  0.119  0.518  0.294  1.0
  Cr  Cr8  1  0.874  0.032  0.218  1.0
  Cr  Cr9  1  0.126  0.968  0.782  1.0
  O  O10  1  0.898  0.220  0.978  1.0
  O  O11  1  0.539  0.768  0.246  1.0
  O  O12  1  0.905  0.768  0.413  1.0
  O  O13  1  0.286  0.771  0.660  1.0
  O  O14  1  0.745  0.769  0.842  1.0
  O  O15  1  0.255  0.231  0.158  1.0
  O  O16  1  0.714  0.229  0.340  1.0
  O  O17  1  0.095  0.232  0.587  1.0
  O  O18  1  0.461  0.232  0.754  1.0
  O  O19  1  0.102  0.780  0.022  1.0
[/CIF]
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