The material described by Li3Cr4MnO8 is Caswellsilverite-derived structured and 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), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(3)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 Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) 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, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Cr site, Cr(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the third Cr site, Cr(3) 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 six equivalent Li(1)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 Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)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(2), two equivalent Li(1), two equivalent Cr(3), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(1)Li3MnCr2 octahedra, edges with four equivalent O(3)Li2Cr4 octahedra, and edges with eight equivalent O(2)Li2MnCr3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Mn(1) atom to form OLi2MnCr3 octahedra that share corners with six equivalent O(2)Li2MnCr3 octahedra, edges with four equivalent O(3)Li2Cr4 octahedra, edges with four equivalent O(2)Li2MnCr3 octahedra, and edges with four equivalent O(1)Li3MnCr2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Cr(1), one Cr(2), and two equivalent Cr(3) atoms to form OLi2Cr4 octahedra that share corners with six equivalent O(3)Li2Cr4 octahedra, edges with four equivalent O(1)Li3MnCr2 octahedra, and edges with eight equivalent O(2)Li2MnCr3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   6.096
_cell_length_c   5.922
_cell_angle_alpha   61.209
_cell_angle_beta   61.209
_cell_angle_gamma   58.455
_symmetry_Int_Tables_number   1
_cell_volume   156.401
_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  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.000  0.500  0.000  1.0
  Cr  Cr7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.747  0.747  0.769  1.0
  O  O9  1  0.741  0.226  0.764  1.0
  O  O10  1  0.226  0.741  0.764  1.0
  O  O11  1  0.232  0.232  0.780  1.0
  O  O12  1  0.768  0.768  0.220  1.0
  O  O13  1  0.774  0.259  0.236  1.0
  O  O14  1  0.259  0.774  0.236  1.0
  O  O15  1  0.253  0.253  0.231  1.0
[/CIF]
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The material described by Li3Cr4MnO8 is Caswellsilverite-derived structured and 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), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(3)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 Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) 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, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Cr site, Cr(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the third Cr site, Cr(3) 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 six equivalent Li(1)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 Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(3)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(2), two equivalent Li(1), two equivalent Cr(3), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(1)Li3MnCr2 octahedra, edges with four equivalent O(3)Li2Cr4 octahedra, and edges with eight equivalent O(2)Li2MnCr3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), one Cr(3), and one Mn(1) atom to form OLi2MnCr3 octahedra that share corners with six equivalent O(2)Li2MnCr3 octahedra, edges with four equivalent O(3)Li2Cr4 octahedra, edges with four equivalent O(2)Li2MnCr3 octahedra, and edges with four equivalent O(1)Li3MnCr2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Cr(1), one Cr(2), and two equivalent Cr(3) atoms to form OLi2Cr4 octahedra that share corners with six equivalent O(3)Li2Cr4 octahedra, edges with four equivalent O(1)Li3MnCr2 octahedra, and edges with eight equivalent O(2)Li2MnCr3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnCr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   6.096
_cell_length_c   5.922
_cell_angle_alpha   61.209
_cell_angle_beta   61.209
_cell_angle_gamma   58.455
_symmetry_Int_Tables_number   1
_cell_volume   156.401
_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  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.000  0.500  0.000  1.0
  Cr  Cr7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.747  0.747  0.769  1.0
  O  O9  1  0.741  0.226  0.764  1.0
  O  O10  1  0.226  0.741  0.764  1.0
  O  O11  1  0.232  0.232  0.780  1.0
  O  O12  1  0.768  0.768  0.220  1.0
  O  O13  1  0.774  0.259  0.236  1.0
  O  O14  1  0.259  0.774  0.236  1.0
  O  O15  1  0.253  0.253  0.231  1.0
[/CIF]
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