The material 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 to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fifth Li site, Li(5) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. Cr(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Cr(1) atoms to form distorted OLi4Cr2 octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(3)Li5Cr octahedra,  an edgeedge with one O(3)Li5Cr octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(4)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(5)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(2)Li5Cr octahedra, edges with three equivalent O(1)Li4Cr2 octahedra, edges with three equivalent O(3)Li5Cr octahedra, edges with three equivalent O(4)Li5Cr octahedra, and edges with three equivalent O(5)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(5), and one Cr(1) atom to form distorted OLi5Cr octahedra that share  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(1)Li4Cr2 octahedra,  an edgeedge with one O(1)Li4Cr2 octahedra, edges with two equivalent O(3)Li5Cr octahedra, edges with two equivalent O(5)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(4)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(5), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra, corners with two equivalent O(5)Li5Cr octahedra,  an edgeedge with one O(4)Li5Cr octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(5)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(3)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(5), two equivalent Li(4), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(4)Li5Cr octahedra,  an edgeedge with one O(5)Li5Cr octahedra, edges with two equivalent O(3)Li5Cr octahedra, edges with two equivalent O(4)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(1)Li4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   7.566
_cell_length_c   4.995
_cell_angle_alpha   102.922
_cell_angle_beta   102.242
_cell_angle_gamma   106.332
_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  0.189  0.706  0.587  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.392  0.904  0.208  1.0
  Li  Li4  1  0.383  0.390  0.682  1.0
  Li  Li5  1  0.617  0.610  0.318  1.0
  Li  Li6  1  0.608  0.096  0.792  1.0
  Li  Li7  1  0.811  0.294  0.413  1.0
  Cr  Cr8  1  0.250  0.218  0.092  1.0
  Cr  Cr9  1  0.750  0.782  0.908  1.0
  O  O10  1  0.197  0.978  0.875  1.0
  O  O11  1  0.014  0.246  0.785  1.0
  O  O12  1  0.181  0.413  0.318  1.0
  O  O13  1  0.431  0.660  0.946  1.0
  O  O14  1  0.611  0.842  0.587  1.0
  O  O15  1  0.389  0.158  0.413  1.0
  O  O16  1  0.569  0.340  0.054  1.0
  O  O17  1  0.819  0.587  0.682  1.0
  O  O18  1  0.986  0.754  0.215  1.0
  O  O19  1  0.803  0.022  0.125  1.0
[/CIF]
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The material 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 to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fifth Li site, Li(5) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. Cr(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Cr(1) atoms to form distorted OLi4Cr2 octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(3)Li5Cr octahedra,  an edgeedge with one O(3)Li5Cr octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(4)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(5)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(2)Li5Cr octahedra, edges with three equivalent O(1)Li4Cr2 octahedra, edges with three equivalent O(3)Li5Cr octahedra, edges with three equivalent O(4)Li5Cr octahedra, and edges with three equivalent O(5)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(5), and one Cr(1) atom to form distorted OLi5Cr octahedra that share  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(1)Li4Cr2 octahedra,  an edgeedge with one O(1)Li4Cr2 octahedra, edges with two equivalent O(3)Li5Cr octahedra, edges with two equivalent O(5)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(4)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), two equivalent Li(5), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(4)Li5Cr octahedra, corners with two equivalent O(5)Li5Cr octahedra,  an edgeedge with one O(4)Li5Cr octahedra, edges with two equivalent O(1)Li4Cr2 octahedra, edges with two equivalent O(5)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(3)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(5), two equivalent Li(4), and one Cr(1) atom to form OLi5Cr octahedra that share  a cornercorner with one O(1)Li4Cr2 octahedra,  a cornercorner with one O(2)Li5Cr octahedra,  a cornercorner with one O(3)Li5Cr octahedra,  a cornercorner with one O(5)Li5Cr octahedra, corners with two equivalent O(4)Li5Cr octahedra,  an edgeedge with one O(5)Li5Cr octahedra, edges with two equivalent O(3)Li5Cr octahedra, edges with two equivalent O(4)Li5Cr octahedra, edges with three equivalent O(2)Li5Cr octahedra, and edges with four equivalent O(1)Li4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   7.566
_cell_length_c   4.995
_cell_angle_alpha   102.922
_cell_angle_beta   102.242
_cell_angle_gamma   106.332
_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  0.189  0.706  0.587  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.392  0.904  0.208  1.0
  Li  Li4  1  0.383  0.390  0.682  1.0
  Li  Li5  1  0.617  0.610  0.318  1.0
  Li  Li6  1  0.608  0.096  0.792  1.0
  Li  Li7  1  0.811  0.294  0.413  1.0
  Cr  Cr8  1  0.250  0.218  0.092  1.0
  Cr  Cr9  1  0.750  0.782  0.908  1.0
  O  O10  1  0.197  0.978  0.875  1.0
  O  O11  1  0.014  0.246  0.785  1.0
  O  O12  1  0.181  0.413  0.318  1.0
  O  O13  1  0.431  0.660  0.946  1.0
  O  O14  1  0.611  0.842  0.587  1.0
  O  O15  1  0.389  0.158  0.413  1.0
  O  O16  1  0.569  0.340  0.054  1.0
  O  O17  1  0.819  0.587  0.682  1.0
  O  O18  1  0.986  0.754  0.215  1.0
  O  O19  1  0.803  0.022  0.125  1.0
[/CIF]
.