The crystal structure described by Li4NbMn3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom 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 Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom 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 Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom 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 Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted OLi3Mn3 octahedra that share corners with six equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, and edges with two equivalent O(8)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, and edges with two equivalent O(8)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Nb(1), one Mn(2), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Nb(1), one Mn(1), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Nb(1), one Mn(2), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), one Nb(1), one Mn(1), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.035
_cell_length_b   6.096
_cell_length_c   6.162
_cell_angle_alpha   60.443
_cell_angle_beta   60.829
_cell_angle_gamma   62.222
_symmetry_Int_Tables_number   1
_cell_volume   164.407
_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  0.508  0.495  0.500  1.0
  Li  Li1  1  0.499  0.999  0.003  1.0
  Li  Li2  1  0.007  0.491  0.007  1.0
  Li  Li3  1  0.001  0.997  0.503  1.0
  Mn  Mn4  1  0.005  0.497  0.503  1.0
  Mn  Mn5  1  0.498  0.999  0.504  1.0
  Mn  Mn6  1  0.501  0.502  0.998  1.0
  Nb  Nb7  1  0.998  0.998  0.004  1.0
  O  O8  1  0.728  0.770  0.718  1.0
  O  O9  1  0.275  0.229  0.281  1.0
  O  O10  1  0.757  0.218  0.253  1.0
  O  O11  1  0.237  0.772  0.227  1.0
  O  O12  1  0.228  0.245  0.782  1.0
  O  O13  1  0.242  0.780  0.750  1.0
  O  O14  1  0.764  0.226  0.775  1.0
  O  O15  1  0.775  0.748  0.224  1.0
[/CIF]
.
The crystal structure described by Li4NbMn3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom 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 Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom 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 Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom 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 Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted OLi3Mn3 octahedra that share corners with six equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, and edges with two equivalent O(8)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, and edges with two equivalent O(8)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Nb(1), one Mn(2), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Nb(1), one Mn(1), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Nb(1), one Mn(2), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(4), one Nb(1), one Mn(1), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2Nb octahedra that share corners with six equivalent O(5)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)Li3Mn2Nb octahedra, edges with two equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(7)Li3Mn2Nb octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.035
_cell_length_b   6.096
_cell_length_c   6.162
_cell_angle_alpha   60.443
_cell_angle_beta   60.829
_cell_angle_gamma   62.222
_symmetry_Int_Tables_number   1
_cell_volume   164.407
_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  0.508  0.495  0.500  1.0
  Li  Li1  1  0.499  0.999  0.003  1.0
  Li  Li2  1  0.007  0.491  0.007  1.0
  Li  Li3  1  0.001  0.997  0.503  1.0
  Mn  Mn4  1  0.005  0.497  0.503  1.0
  Mn  Mn5  1  0.498  0.999  0.504  1.0
  Mn  Mn6  1  0.501  0.502  0.998  1.0
  Nb  Nb7  1  0.998  0.998  0.004  1.0
  O  O8  1  0.728  0.770  0.718  1.0
  O  O9  1  0.275  0.229  0.281  1.0
  O  O10  1  0.757  0.218  0.253  1.0
  O  O11  1  0.237  0.772  0.227  1.0
  O  O12  1  0.228  0.245  0.782  1.0
  O  O13  1  0.242  0.780  0.750  1.0
  O  O14  1  0.764  0.226  0.775  1.0
  O  O15  1  0.775  0.748  0.224  1.0
[/CIF]
.