The material described by Li3Mn4NiO8 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 Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. 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 Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the third Mn site, Mn(3) 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 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 Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. 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 Mn(3), and one Ni(1) atom to form OLi3Mn2Ni octahedra that share corners with six equivalent O(1)Li3Mn2Ni octahedra, edges with four equivalent O(3)Li2Mn4 octahedra, and edges with eight equivalent O(2)Li2Mn3Ni 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 Mn(1), one Mn(2), one Mn(3), and one Ni(1) atom to form OLi2Mn3Ni octahedra that share corners with six equivalent O(2)Li2Mn3Ni octahedra, edges with four equivalent O(2)Li2Mn3Ni octahedra, edges with four equivalent O(3)Li2Mn4 octahedra, and edges with four equivalent O(1)Li3Mn2Ni octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn4 octahedra that share corners with six equivalent O(3)Li2Mn4 octahedra, edges with four equivalent O(1)Li3Mn2Ni octahedra, and edges with eight equivalent O(2)Li2Mn3Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Mn4NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   5.982
_cell_length_c   6.077
_cell_angle_alpha   59.700
_cell_angle_beta   59.700
_cell_angle_gamma   61.005
_symmetry_Int_Tables_number   1
_cell_volume   154.156
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.251  0.251  0.209  1.0
  O  O9  1  0.761  0.264  0.233  1.0
  O  O10  1  0.264  0.761  0.233  1.0
  O  O11  1  0.746  0.746  0.276  1.0
  O  O12  1  0.254  0.254  0.724  1.0
  O  O13  1  0.736  0.239  0.767  1.0
  O  O14  1  0.239  0.736  0.767  1.0
  O  O15  1  0.749  0.749  0.791  1.0
[/CIF]
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The material described by Li3Mn4NiO8 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 Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. 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 Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the third Mn site, Mn(3) 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 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 Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. 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 Mn(3), and one Ni(1) atom to form OLi3Mn2Ni octahedra that share corners with six equivalent O(1)Li3Mn2Ni octahedra, edges with four equivalent O(3)Li2Mn4 octahedra, and edges with eight equivalent O(2)Li2Mn3Ni 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 Mn(1), one Mn(2), one Mn(3), and one Ni(1) atom to form OLi2Mn3Ni octahedra that share corners with six equivalent O(2)Li2Mn3Ni octahedra, edges with four equivalent O(2)Li2Mn3Ni octahedra, edges with four equivalent O(3)Li2Mn4 octahedra, and edges with four equivalent O(1)Li3Mn2Ni octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn4 octahedra that share corners with six equivalent O(3)Li2Mn4 octahedra, edges with four equivalent O(1)Li3Mn2Ni octahedra, and edges with eight equivalent O(2)Li2Mn3Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Mn4NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   5.982
_cell_length_c   6.077
_cell_angle_alpha   59.700
_cell_angle_beta   59.700
_cell_angle_gamma   61.005
_symmetry_Int_Tables_number   1
_cell_volume   154.156
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.251  0.251  0.209  1.0
  O  O9  1  0.761  0.264  0.233  1.0
  O  O10  1  0.264  0.761  0.233  1.0
  O  O11  1  0.746  0.746  0.276  1.0
  O  O12  1  0.254  0.254  0.724  1.0
  O  O13  1  0.736  0.239  0.767  1.0
  O  O14  1  0.239  0.736  0.767  1.0
  O  O15  1  0.749  0.749  0.791  1.0
[/CIF]
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