The structure described by Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Cr(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share corners with six equivalent O(1)Li3Mn2Cr octahedra; edges with four equivalent O(1)Li3Mn2Cr octahedra; and edges with eight O(2,2)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six O(2,2)Li3MnCr2 octahedra; edges with four equivalent O(2)Li3MnCr2 octahedra; and edges with eight equivalent O(1)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(2)Li3MnCr2 octahedra, edges with four equivalent O(2)Li3MnCr2 octahedra, and edges with eight equivalent O(1)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Li2MnCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.274
_cell_length_c   5.274
_cell_angle_alpha   134.250
_cell_angle_beta   134.250
_cell_angle_gamma   66.697
_symmetry_Int_Tables_number   1
_cell_volume   74.075
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  0.000  1.000  0.000  1.0
  Cr  Cr3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.520  0.020  0.500  1.0
  O  O5  1  0.230  0.230  1.000  1.0
  O  O6  1  0.980  0.480  0.500  1.0
  O  O7  1  0.770  0.770  0.000  1.0
[/CIF]
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The structure described by Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Cr(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share corners with six equivalent O(1)Li3Mn2Cr octahedra; edges with four equivalent O(1)Li3Mn2Cr octahedra; and edges with eight O(2,2)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six O(2,2)Li3MnCr2 octahedra; edges with four equivalent O(2)Li3MnCr2 octahedra; and edges with eight equivalent O(1)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(2)Li3MnCr2 octahedra, edges with four equivalent O(2)Li3MnCr2 octahedra, and edges with eight equivalent O(1)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Li2MnCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.274
_cell_length_c   5.274
_cell_angle_alpha   134.250
_cell_angle_beta   134.250
_cell_angle_gamma   66.697
_symmetry_Int_Tables_number   1
_cell_volume   74.075
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  0.000  1.000  0.000  1.0
  Cr  Cr3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.520  0.020  0.500  1.0
  O  O5  1  0.230  0.230  1.000  1.0
  O  O6  1  0.980  0.480  0.500  1.0
  O  O7  1  0.770  0.770  0.000  1.0
[/CIF]
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