The material structure described by Li5Cr4O8 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(2), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, edges with two equivalent Cr(3)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the fourth Li site, Li(4) is bonded to one O(1), one O(6), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(3)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-63°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted CrO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Cr site, Cr(3) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(1), one Cr(3), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 85°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Cr(3) atom. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form edge-sharing OLi3Cr3 octahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Cr(3), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing OLi3Cr3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 1-19°. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_Li5Cr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.063
_cell_length_b   6.063
_cell_length_c   9.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.400
_symmetry_Int_Tables_number   1
_cell_volume   312.600
_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  0.115  0.324  0.063  1.0
  Li  Li1  1  0.676  0.885  0.063  1.0
  Li  Li2  1  0.705  0.295  0.050  1.0
  Li  Li3  1  0.816  0.184  0.277  1.0
  Li  Li4  1  0.511  0.489  0.987  1.0
  Li  Li5  1  0.295  0.705  0.550  1.0
  Li  Li6  1  0.489  0.511  0.487  1.0
  Li  Li7  1  0.324  0.115  0.563  1.0
  Li  Li8  1  0.184  0.816  0.777  1.0
  Li  Li9  1  0.885  0.676  0.563  1.0
  Cr  Cr10  1  0.838  0.162  0.526  1.0
  Cr  Cr11  1  0.684  0.821  0.786  1.0
  Cr  Cr12  1  0.162  0.838  0.026  1.0
  Cr  Cr13  1  0.821  0.684  0.286  1.0
  Cr  Cr14  1  0.179  0.316  0.786  1.0
  Cr  Cr15  1  0.317  0.683  0.286  1.0
  Cr  Cr16  1  0.683  0.317  0.786  1.0
  Cr  Cr17  1  0.316  0.179  0.286  1.0
  O  O18  1  0.482  0.518  0.175  1.0
  O  O19  1  0.168  0.357  0.402  1.0
  O  O20  1  0.012  0.988  0.674  1.0
  O  O21  1  0.006  0.468  0.668  1.0
  O  O22  1  0.845  0.155  0.900  1.0
  O  O23  1  0.643  0.832  0.402  1.0
  O  O24  1  0.532  0.994  0.668  1.0
  O  O25  1  0.356  0.644  0.899  1.0
  O  O26  1  0.644  0.356  0.399  1.0
  O  O27  1  0.468  0.006  0.168  1.0
  O  O28  1  0.994  0.532  0.168  1.0
  O  O29  1  0.155  0.845  0.400  1.0
  O  O30  1  0.518  0.482  0.675  1.0
  O  O31  1  0.357  0.168  0.902  1.0
  O  O32  1  0.988  0.012  0.174  1.0
  O  O33  1  0.832  0.643  0.902  1.0
[/CIF]
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The material structure described by Li5Cr4O8 crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(2), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, edges with two equivalent Cr(3)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the fourth Li site, Li(4) is bonded to one O(1), one O(6), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Cr(3)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-63°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted CrO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Cr site, Cr(3) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Cr(2)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(1), one Cr(3), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 85°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Cr(1), one Cr(2), and one Cr(3) atom. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form edge-sharing OLi3Cr3 octahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Cr(3) atom to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Cr(3), and two equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing OLi3Cr3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 1-19°. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms. is represented by the CIF card [CIF]
data_Li5Cr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.063
_cell_length_b   6.063
_cell_length_c   9.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.400
_symmetry_Int_Tables_number   1
_cell_volume   312.600
_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  0.115  0.324  0.063  1.0
  Li  Li1  1  0.676  0.885  0.063  1.0
  Li  Li2  1  0.705  0.295  0.050  1.0
  Li  Li3  1  0.816  0.184  0.277  1.0
  Li  Li4  1  0.511  0.489  0.987  1.0
  Li  Li5  1  0.295  0.705  0.550  1.0
  Li  Li6  1  0.489  0.511  0.487  1.0
  Li  Li7  1  0.324  0.115  0.563  1.0
  Li  Li8  1  0.184  0.816  0.777  1.0
  Li  Li9  1  0.885  0.676  0.563  1.0
  Cr  Cr10  1  0.838  0.162  0.526  1.0
  Cr  Cr11  1  0.684  0.821  0.786  1.0
  Cr  Cr12  1  0.162  0.838  0.026  1.0
  Cr  Cr13  1  0.821  0.684  0.286  1.0
  Cr  Cr14  1  0.179  0.316  0.786  1.0
  Cr  Cr15  1  0.317  0.683  0.286  1.0
  Cr  Cr16  1  0.683  0.317  0.786  1.0
  Cr  Cr17  1  0.316  0.179  0.286  1.0
  O  O18  1  0.482  0.518  0.175  1.0
  O  O19  1  0.168  0.357  0.402  1.0
  O  O20  1  0.012  0.988  0.674  1.0
  O  O21  1  0.006  0.468  0.668  1.0
  O  O22  1  0.845  0.155  0.900  1.0
  O  O23  1  0.643  0.832  0.402  1.0
  O  O24  1  0.532  0.994  0.668  1.0
  O  O25  1  0.356  0.644  0.899  1.0
  O  O26  1  0.644  0.356  0.399  1.0
  O  O27  1  0.468  0.006  0.168  1.0
  O  O28  1  0.994  0.532  0.168  1.0
  O  O29  1  0.155  0.845  0.400  1.0
  O  O30  1  0.518  0.482  0.675  1.0
  O  O31  1  0.357  0.168  0.902  1.0
  O  O32  1  0.988  0.012  0.174  1.0
  O  O33  1  0.832  0.643  0.902  1.0
[/CIF]
.