The crystal structure described by Li3CrMn3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with four equivalent O(2)Li2Mn2Cr square pyramids, and edges with eight equivalent O(3)Li2Mn2Cr square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(2), one Cr(1), and two equivalent Mn(2) atoms to form OLi2Mn2Cr square pyramids that share corners with four equivalent O(3)Li2Mn2Cr square pyramids, corners with five equivalent O(2)Li2Mn2Cr square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(3)Li2Mn2Cr square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Mn(1), and one Mn(2) atom to form OLi2Mn2Cr square pyramids that share corners with two equivalent O(2)Li2Mn2Cr square pyramids, corners with seven equivalent O(3)Li2Mn2Cr square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn2Cr square pyramids, and edges with two equivalent O(3)Li2Mn2Cr square pyramids. is represented by the CIF card [CIF]
data_Li3Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.939
_cell_length_c   6.064
_cell_angle_alpha   59.557
_cell_angle_beta   59.557
_cell_angle_gamma   60.026
_symmetry_Int_Tables_number   1
_cell_volume   150.249
_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  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Cr  Cr6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.734  0.734  0.254  1.0
  O  O8  1  0.239  0.239  0.302  1.0
  O  O9  1  0.731  0.245  0.294  1.0
  O  O10  1  0.266  0.266  0.746  1.0
  O  O11  1  0.245  0.731  0.294  1.0
  O  O12  1  0.761  0.761  0.698  1.0
  O  O13  1  0.269  0.755  0.706  1.0
  O  O14  1  0.755  0.269  0.706  1.0
[/CIF]
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The crystal structure described by Li3CrMn3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with four equivalent O(2)Li2Mn2Cr square pyramids, and edges with eight equivalent O(3)Li2Mn2Cr square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(2), one Cr(1), and two equivalent Mn(2) atoms to form OLi2Mn2Cr square pyramids that share corners with four equivalent O(3)Li2Mn2Cr square pyramids, corners with five equivalent O(2)Li2Mn2Cr square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(3)Li2Mn2Cr square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Mn(1), and one Mn(2) atom to form OLi2Mn2Cr square pyramids that share corners with two equivalent O(2)Li2Mn2Cr square pyramids, corners with seven equivalent O(3)Li2Mn2Cr square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn2Cr square pyramids, and edges with two equivalent O(3)Li2Mn2Cr square pyramids. is represented by the CIF card [CIF]
data_Li3Mn3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.939
_cell_length_c   6.064
_cell_angle_alpha   59.557
_cell_angle_beta   59.557
_cell_angle_gamma   60.026
_symmetry_Int_Tables_number   1
_cell_volume   150.249
_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  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Cr  Cr6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.734  0.734  0.254  1.0
  O  O8  1  0.239  0.239  0.302  1.0
  O  O9  1  0.731  0.245  0.294  1.0
  O  O10  1  0.266  0.266  0.746  1.0
  O  O11  1  0.245  0.731  0.294  1.0
  O  O12  1  0.761  0.761  0.698  1.0
  O  O13  1  0.269  0.755  0.706  1.0
  O  O14  1  0.755  0.269  0.706  1.0
[/CIF]
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