The material structure described by Li4CrMnO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. There are four 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, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. 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 two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the fourth Li site, Li(4) 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 are 8°. 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 two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(1)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 two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), and one Mn(1) atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), and one Mn(1) atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), and one Mn(1) atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.005
_cell_length_b   5.005
_cell_length_c   5.114
_cell_angle_alpha   99.900
_cell_angle_beta   99.899
_cell_angle_gamma   119.412
_symmetry_Int_Tables_number   1
_cell_volume   104.896
_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  0.002  0.498  0.000  1.0
  Li  Li1  1  0.503  0.997  0.500  1.0
  Li  Li2  1  0.659  0.841  1.000  1.0
  Li  Li3  1  0.338  0.162  1.000  1.0
  Mn  Mn4  1  0.832  0.668  0.500  1.0
  Cr  Cr5  1  0.171  0.329  0.500  1.0
  O  O6  1  0.782  0.283  0.273  1.0
  O  O7  1  0.217  0.718  0.727  1.0
  O  O8  1  0.429  0.571  0.272  1.0
  O  O9  1  0.929  0.071  0.728  1.0
  O  O10  1  0.574  0.436  0.722  1.0
  O  O11  1  0.064  0.926  0.278  1.0
[/CIF]
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The material structure described by Li4CrMnO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. There are four 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, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. 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 two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the fourth Li site, Li(4) 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 are 8°. 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 two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(1)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 two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), and one Mn(1) atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), and one Mn(1) atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Cr(1), and one Mn(1) atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.005
_cell_length_b   5.005
_cell_length_c   5.114
_cell_angle_alpha   99.900
_cell_angle_beta   99.899
_cell_angle_gamma   119.412
_symmetry_Int_Tables_number   1
_cell_volume   104.896
_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  0.002  0.498  0.000  1.0
  Li  Li1  1  0.503  0.997  0.500  1.0
  Li  Li2  1  0.659  0.841  1.000  1.0
  Li  Li3  1  0.338  0.162  1.000  1.0
  Mn  Mn4  1  0.832  0.668  0.500  1.0
  Cr  Cr5  1  0.171  0.329  0.500  1.0
  O  O6  1  0.782  0.283  0.273  1.0
  O  O7  1  0.217  0.718  0.727  1.0
  O  O8  1  0.429  0.571  0.272  1.0
  O  O9  1  0.929  0.071  0.728  1.0
  O  O10  1  0.574  0.436  0.722  1.0
  O  O11  1  0.064  0.926  0.278  1.0
[/CIF]
.