The compound described by Li4CrO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(4)O5 square pyramid, corners with three equivalent Li(3)O5 square pyramids, corners with four equivalent Cr(1)O4 tetrahedra,  an edgeedge with one Li(3)O5 square pyramid, and edges with two equivalent Li(4)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with three equivalent Li(4)O5 square pyramids,  a cornercorner with one Cr(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(3)O5 square pyramids, edges with three equivalent Li(4)O5 square pyramids,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Cr(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with three equivalent Li(3)O5 square pyramids,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Cr(1)O4 tetrahedra, edges with two equivalent Li(4)O5 square pyramids, edges with three equivalent Li(3)O5 square pyramids,  an edgeedge with one Cr(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. 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 Li(3)O5 square pyramid, corners with three equivalent Li(4)O5 square pyramids, corners with four equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O5 square pyramid, and edges with two equivalent Li(3)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one Cr(1) atom to form OLi3Cr tetrahedra that share corners with two equivalent O(3)Li5Cr octahedra, corners with two equivalent O(4)Li5Cr octahedra, corners with six equivalent O(2)Li5Cr octahedra, and  an edgeedge with one O(1)Li3Cr tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Cr(1) atom to form distorted OLi5Cr octahedra that share corners with two equivalent O(3)Li5Cr octahedra, corners with six equivalent O(1)Li3Cr tetrahedra,  an edgeedge with one O(2)Li5Cr octahedra, edges with two equivalent O(3)Li5Cr octahedra, and edges with three equivalent O(4)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), two equivalent Li(4), and one Cr(1) atom to form OLi5Cr octahedra that share corners with two equivalent O(2)Li5Cr octahedra, corners with two equivalent O(4)Li5Cr octahedra, corners with two equivalent O(1)Li3Cr tetrahedra, edges with two equivalent O(2)Li5Cr octahedra, edges with two equivalent O(3)Li5Cr octahedra, and edges with four equivalent O(4)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 12-24°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(3), two equivalent Li(4), and one Cr(1) atom to form distorted OLi5Cr octahedra that share corners with two equivalent O(3)Li5Cr octahedra, corners with two equivalent O(1)Li3Cr tetrahedra, edges with two equivalent O(4)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 15-24°. is represented by the CIF card [CIF]
data_Li4CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.606
_cell_length_b   5.135
_cell_length_c   5.101
_cell_angle_alpha   67.778
_cell_angle_beta   96.978
_cell_angle_gamma   109.265
_symmetry_Int_Tables_number   1
_cell_volume   174.102
_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  0.004  0.240  0.259  1.0
  Li  Li1  1  0.209  0.393  0.783  1.0
  Li  Li2  1  0.416  0.918  0.750  1.0
  Li  Li3  1  0.438  0.491  0.240  1.0
  Li  Li4  1  0.562  0.509  0.760  1.0
  Li  Li5  1  0.584  0.082  0.250  1.0
  Li  Li6  1  0.791  0.607  0.217  1.0
  Li  Li7  1  0.996  0.760  0.741  1.0
  Cr  Cr8  1  0.226  0.837  0.220  1.0
  Cr  Cr9  1  0.774  0.163  0.780  1.0
  O  O10  1  0.021  0.841  0.339  1.0
  O  O11  1  0.195  0.626  0.002  1.0
  O  O12  1  0.384  0.699  0.487  1.0
  O  O13  1  0.375  0.193  0.025  1.0
  O  O14  1  0.625  0.807  0.975  1.0
  O  O15  1  0.616  0.301  0.513  1.0
  O  O16  1  0.805  0.374  0.998  1.0
  O  O17  1  0.979  0.159  0.661  1.0
[/CIF]
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The compound described by Li4CrO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(4)O5 square pyramid, corners with three equivalent Li(3)O5 square pyramids, corners with four equivalent Cr(1)O4 tetrahedra,  an edgeedge with one Li(3)O5 square pyramid, and edges with two equivalent Li(4)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with three equivalent Li(4)O5 square pyramids,  a cornercorner with one Cr(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(3)O5 square pyramids, edges with three equivalent Li(4)O5 square pyramids,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Cr(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with three equivalent Li(3)O5 square pyramids,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Cr(1)O4 tetrahedra, edges with two equivalent Li(4)O5 square pyramids, edges with three equivalent Li(3)O5 square pyramids,  an edgeedge with one Cr(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. 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 Li(3)O5 square pyramid, corners with three equivalent Li(4)O5 square pyramids, corners with four equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O5 square pyramid, and edges with two equivalent Li(3)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one Cr(1) atom to form OLi3Cr tetrahedra that share corners with two equivalent O(3)Li5Cr octahedra, corners with two equivalent O(4)Li5Cr octahedra, corners with six equivalent O(2)Li5Cr octahedra, and  an edgeedge with one O(1)Li3Cr tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Cr(1) atom to form distorted OLi5Cr octahedra that share corners with two equivalent O(3)Li5Cr octahedra, corners with six equivalent O(1)Li3Cr tetrahedra,  an edgeedge with one O(2)Li5Cr octahedra, edges with two equivalent O(3)Li5Cr octahedra, and edges with three equivalent O(4)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), two equivalent Li(4), and one Cr(1) atom to form OLi5Cr octahedra that share corners with two equivalent O(2)Li5Cr octahedra, corners with two equivalent O(4)Li5Cr octahedra, corners with two equivalent O(1)Li3Cr tetrahedra, edges with two equivalent O(2)Li5Cr octahedra, edges with two equivalent O(3)Li5Cr octahedra, and edges with four equivalent O(4)Li5Cr octahedra. The corner-sharing octahedral tilt angles range from 12-24°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(3), two equivalent Li(4), and one Cr(1) atom to form distorted OLi5Cr octahedra that share corners with two equivalent O(3)Li5Cr octahedra, corners with two equivalent O(1)Li3Cr tetrahedra, edges with two equivalent O(4)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 15-24°. is represented by the CIF card [CIF]
data_Li4CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.606
_cell_length_b   5.135
_cell_length_c   5.101
_cell_angle_alpha   67.778
_cell_angle_beta   96.978
_cell_angle_gamma   109.265
_symmetry_Int_Tables_number   1
_cell_volume   174.102
_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  0.004  0.240  0.259  1.0
  Li  Li1  1  0.209  0.393  0.783  1.0
  Li  Li2  1  0.416  0.918  0.750  1.0
  Li  Li3  1  0.438  0.491  0.240  1.0
  Li  Li4  1  0.562  0.509  0.760  1.0
  Li  Li5  1  0.584  0.082  0.250  1.0
  Li  Li6  1  0.791  0.607  0.217  1.0
  Li  Li7  1  0.996  0.760  0.741  1.0
  Cr  Cr8  1  0.226  0.837  0.220  1.0
  Cr  Cr9  1  0.774  0.163  0.780  1.0
  O  O10  1  0.021  0.841  0.339  1.0
  O  O11  1  0.195  0.626  0.002  1.0
  O  O12  1  0.384  0.699  0.487  1.0
  O  O13  1  0.375  0.193  0.025  1.0
  O  O14  1  0.625  0.807  0.975  1.0
  O  O15  1  0.616  0.301  0.513  1.0
  O  O16  1  0.805  0.374  0.998  1.0
  O  O17  1  0.979  0.159  0.661  1.0
[/CIF]
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