The structure described by Li4NbMn3O8 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(3)Li3Mn3 octahedra, edges with six equivalent O(2)Li3Mn2Nb octahedra, and edges with six equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent Mn(1) atoms to form OLi3Mn2Nb octahedra that share corners with six equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn2Nb octahedra, and edges with four equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with six equivalent O(2)Li3Mn2Nb octahedra, and edges with six equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent Mn(1) atoms to form OLi3Mn2Nb octahedra that share corners with six equivalent O(2)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn2Nb octahedra, and edges with four equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_Li4Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   6.096
_cell_length_c   6.096
_cell_angle_alpha   61.362
_cell_angle_beta   61.362
_cell_angle_gamma   61.362
_symmetry_Int_Tables_number   1
_cell_volume   165.088
_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  0.504  0.504  0.504  1.0
  Li  Li1  1  0.006  0.495  0.006  1.0
  Li  Li2  1  0.006  0.006  0.495  1.0
  Li  Li3  1  0.495  0.006  0.006  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Nb  Nb7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.738  0.738  0.738  1.0
  O  O9  1  0.236  0.773  0.236  1.0
  O  O10  1  0.236  0.236  0.773  1.0
  O  O11  1  0.262  0.262  0.262  1.0
  O  O12  1  0.773  0.236  0.236  1.0
  O  O13  1  0.764  0.227  0.764  1.0
  O  O14  1  0.764  0.764  0.227  1.0
  O  O15  1  0.227  0.764  0.764  1.0
[/CIF]
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The structure described by Li4NbMn3O8 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(3)Li3Mn3 octahedra, edges with six equivalent O(2)Li3Mn2Nb octahedra, and edges with six equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent Mn(1) atoms to form OLi3Mn2Nb octahedra that share corners with six equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn2Nb octahedra, and edges with four equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with six equivalent O(2)Li3Mn2Nb octahedra, and edges with six equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent Mn(1) atoms to form OLi3Mn2Nb octahedra that share corners with six equivalent O(2)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn2Nb octahedra, and edges with four equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_Li4Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   6.096
_cell_length_c   6.096
_cell_angle_alpha   61.362
_cell_angle_beta   61.362
_cell_angle_gamma   61.362
_symmetry_Int_Tables_number   1
_cell_volume   165.088
_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  0.504  0.504  0.504  1.0
  Li  Li1  1  0.006  0.495  0.006  1.0
  Li  Li2  1  0.006  0.006  0.495  1.0
  Li  Li3  1  0.495  0.006  0.006  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Nb  Nb7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.738  0.738  0.738  1.0
  O  O9  1  0.236  0.773  0.236  1.0
  O  O10  1  0.236  0.236  0.773  1.0
  O  O11  1  0.262  0.262  0.262  1.0
  O  O12  1  0.773  0.236  0.236  1.0
  O  O13  1  0.764  0.227  0.764  1.0
  O  O14  1  0.764  0.764  0.227  1.0
  O  O15  1  0.227  0.764  0.764  1.0
[/CIF]
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