The structure described by LiCr2Mn2O8 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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 two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Cr sites. In the first Cr site, 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)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. There are two 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 MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one Cr(2), and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.781
_cell_length_b   5.822
_cell_length_c   5.874
_cell_angle_alpha   60.894
_cell_angle_beta   61.609
_cell_angle_gamma   60.795
_symmetry_Int_Tables_number   1
_cell_volume   143.250
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Cr  Cr4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.243  0.793  0.231  1.0
  O  O6  1  0.760  0.759  0.780  1.0
  O  O7  1  0.793  0.242  0.224  1.0
  O  O8  1  0.761  0.766  0.209  1.0
  O  O9  1  0.239  0.234  0.791  1.0
  O  O10  1  0.207  0.758  0.776  1.0
  O  O11  1  0.240  0.241  0.220  1.0
  O  O12  1  0.757  0.207  0.769  1.0
[/CIF]
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The structure described by LiCr2Mn2O8 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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 two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Cr sites. In the first Cr site, 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)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. There are two 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 MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one Cr(2), and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.781
_cell_length_b   5.822
_cell_length_c   5.874
_cell_angle_alpha   60.894
_cell_angle_beta   61.609
_cell_angle_gamma   60.795
_symmetry_Int_Tables_number   1
_cell_volume   143.250
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Cr  Cr4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.243  0.793  0.231  1.0
  O  O6  1  0.760  0.759  0.780  1.0
  O  O7  1  0.793  0.242  0.224  1.0
  O  O8  1  0.761  0.766  0.209  1.0
  O  O9  1  0.239  0.234  0.791  1.0
  O  O10  1  0.207  0.758  0.776  1.0
  O  O11  1  0.240  0.241  0.220  1.0
  O  O12  1  0.757  0.207  0.769  1.0
[/CIF]
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