The material described by Li2CrMn3O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-32°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Cr(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-32°. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Cr(1), one Mn(1), and one Mn(3) atom. is represented by the CIF file [CIF]
data_Li2Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.936
_cell_length_c   5.972
_cell_angle_alpha   119.420
_cell_angle_beta   90.207
_cell_angle_gamma   118.966
_symmetry_Int_Tables_number   1
_cell_volume   148.734
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.720  0.558  0.196  1.0
  O  O7  1  0.232  0.550  0.204  1.0
  O  O8  1  0.244  0.936  0.772  1.0
  O  O9  1  0.762  0.939  0.796  1.0
  O  O10  1  0.238  0.061  0.204  1.0
  O  O11  1  0.756  0.064  0.228  1.0
  O  O12  1  0.768  0.450  0.796  1.0
  O  O13  1  0.280  0.442  0.804  1.0
[/CIF]
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The material described by Li2CrMn3O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-32°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Cr(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-32°. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Cr(1), one Mn(1), and one Mn(3) atom. is represented by the CIF file [CIF]
data_Li2Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.936
_cell_length_c   5.972
_cell_angle_alpha   119.420
_cell_angle_beta   90.207
_cell_angle_gamma   118.966
_symmetry_Int_Tables_number   1
_cell_volume   148.734
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.720  0.558  0.196  1.0
  O  O7  1  0.232  0.550  0.204  1.0
  O  O8  1  0.244  0.936  0.772  1.0
  O  O9  1  0.762  0.939  0.796  1.0
  O  O10  1  0.238  0.061  0.204  1.0
  O  O11  1  0.756  0.064  0.228  1.0
  O  O12  1  0.768  0.450  0.796  1.0
  O  O13  1  0.280  0.442  0.804  1.0
[/CIF]
.