The structure described by Li4CrMnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(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 six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Li site, Li(3) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(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, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Mn(1) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF card [CIF]
data_Li4MnCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.002
_cell_length_b   5.003
_cell_length_c   9.743
_cell_angle_alpha   85.402
_cell_angle_beta   94.591
_cell_angle_gamma   60.608
_symmetry_Int_Tables_number   1
_cell_volume   209.739
_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  0.001  0.500  0.000  1.0
  Li  Li1  1  0.500  0.001  0.500  1.0
  Li  Li2  1  0.247  0.247  0.750  1.0
  Li  Li3  1  0.753  0.753  0.250  1.0
  Li  Li4  1  0.151  0.670  0.499  1.0
  Li  Li5  1  0.329  0.849  0.999  1.0
  Li  Li6  1  0.670  0.151  0.001  1.0
  Li  Li7  1  0.849  0.329  0.501  1.0
  Mn  Mn8  1  0.918  0.918  0.750  1.0
  Mn  Mn9  1  0.082  0.082  0.250  1.0
  Cr  Cr10  1  0.421  0.421  0.250  1.0
  Cr  Cr11  1  0.579  0.579  0.750  1.0
  O  O12  1  0.146  0.354  0.364  1.0
  O  O13  1  0.354  0.146  0.136  1.0
  O  O14  1  0.646  0.854  0.863  1.0
  O  O15  1  0.854  0.646  0.637  1.0
  O  O16  1  0.287  0.574  0.861  1.0
  O  O17  1  0.574  0.287  0.639  1.0
  O  O18  1  0.426  0.713  0.361  1.0
  O  O19  1  0.712  0.426  0.139  1.0
  O  O20  1  0.066  0.793  0.137  1.0
  O  O21  1  0.207  0.934  0.637  1.0
  O  O22  1  0.793  0.066  0.363  1.0
  O  O23  1  0.934  0.207  0.863  1.0
[/CIF]
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The structure described by Li4CrMnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(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 six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Li site, Li(3) 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Mn(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, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Mn(1) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF card [CIF]
data_Li4MnCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.002
_cell_length_b   5.003
_cell_length_c   9.743
_cell_angle_alpha   85.402
_cell_angle_beta   94.591
_cell_angle_gamma   60.608
_symmetry_Int_Tables_number   1
_cell_volume   209.739
_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  0.001  0.500  0.000  1.0
  Li  Li1  1  0.500  0.001  0.500  1.0
  Li  Li2  1  0.247  0.247  0.750  1.0
  Li  Li3  1  0.753  0.753  0.250  1.0
  Li  Li4  1  0.151  0.670  0.499  1.0
  Li  Li5  1  0.329  0.849  0.999  1.0
  Li  Li6  1  0.670  0.151  0.001  1.0
  Li  Li7  1  0.849  0.329  0.501  1.0
  Mn  Mn8  1  0.918  0.918  0.750  1.0
  Mn  Mn9  1  0.082  0.082  0.250  1.0
  Cr  Cr10  1  0.421  0.421  0.250  1.0
  Cr  Cr11  1  0.579  0.579  0.750  1.0
  O  O12  1  0.146  0.354  0.364  1.0
  O  O13  1  0.354  0.146  0.136  1.0
  O  O14  1  0.646  0.854  0.863  1.0
  O  O15  1  0.854  0.646  0.637  1.0
  O  O16  1  0.287  0.574  0.861  1.0
  O  O17  1  0.574  0.287  0.639  1.0
  O  O18  1  0.426  0.713  0.361  1.0
  O  O19  1  0.712  0.426  0.139  1.0
  O  O20  1  0.066  0.793  0.137  1.0
  O  O21  1  0.207  0.934  0.637  1.0
  O  O22  1  0.793  0.066  0.363  1.0
  O  O23  1  0.934  0.207  0.863  1.0
[/CIF]
.