The material described by Li4NbMn3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six 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,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four 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(5)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with four equivalent Mn(5)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(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, corners with four equivalent Mn(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 2-8°. 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,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are five 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(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four 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(6)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four 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(5)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(6)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 2-7°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)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(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(6), one Mn(1), one Mn(2), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(2)Li3Mn3 octahedra, corners with four equivalent O(1)Li3Mn3 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, edges with two equivalent O(8)Li3Mn2Nb octahedra, and edges with four equivalent O(3)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(5), one Mn(2), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(1)Li3Mn3 octahedra, corners with four equivalent O(2)Li3Mn3 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, edges with two equivalent O(8)Li3Mn2Nb octahedra, and edges with four equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(6), one Nb(1), one Mn(1), and one Mn(4) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(4)Li3Mn2Nb octahedra, corners with four 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(7)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, and edges with four equivalent O(1)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(4), one Li(5), one Nb(1), one Mn(3), and one Mn(5) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(3)Li3Mn2Nb octahedra, corners with four 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, edges with two equivalent O(8)Li3Mn2Nb octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(5), one Nb(1), one Mn(2), and one Mn(4) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(5)Li3Mn2Nb octahedra, corners with four equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)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 0-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(6), one Nb(1), one Mn(2), and one Mn(5) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(6)Li3Mn2Nb octahedra, corners with four 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(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 0-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one Mn(2), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(7)Li3Mn2Nb octahedra, corners with four 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(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)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 0-5°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(4), one Nb(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(8)Li3Mn2Nb octahedra, corners with four equivalent O(7)Li3Mn2Nb 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(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   6.263
_cell_length_c   8.564
_cell_angle_alpha   90.018
_cell_angle_beta   91.522
_cell_angle_gamma   90.223
_symmetry_Int_Tables_number   1
_cell_volume   329.257
_cell_formula_units_Z   2
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  0.998  0.007  0.500  1.0
  Li  Li1  1  0.502  0.492  0.000  1.0
  Li  Li2  1  0.501  0.009  0.000  1.0
  Li  Li3  1  0.999  0.491  0.500  1.0
  Li  Li4  1  0.750  0.250  0.750  1.0
  Li  Li5  1  0.250  0.750  0.250  1.0
  Li  Li6  1  0.250  0.250  0.250  1.0
  Li  Li7  1  0.750  0.750  0.750  1.0
  Mn  Mn8  1  0.250  0.750  0.750  1.0
  Mn  Mn9  1  0.499  0.004  0.501  1.0
  Mn  Mn10  1  0.001  0.496  0.999  1.0
  Mn  Mn11  1  0.750  0.250  0.250  1.0
  Mn  Mn12  1  0.250  0.250  0.750  1.0
  Mn  Mn13  1  0.750  0.751  0.250  1.0
  Nb  Nb14  1  0.499  0.510  0.499  1.0
  Nb  Nb15  1  0.001  0.990  0.001  1.0
  O  O16  1  0.032  0.476  0.752  1.0
  O  O17  1  0.533  0.021  0.253  1.0
  O  O18  1  0.468  0.024  0.748  1.0
  O  O19  1  0.967  0.480  0.247  1.0
  O  O20  1  0.986  0.999  0.764  1.0
  O  O21  1  0.485  0.502  0.263  1.0
  O  O22  1  0.514  0.501  0.736  1.0
  O  O23  1  0.015  0.998  0.237  1.0
  O  O24  1  0.261  0.268  0.513  1.0
  O  O25  1  0.766  0.767  0.993  1.0
  O  O26  1  0.239  0.232  0.987  1.0
  O  O27  1  0.734  0.733  0.507  1.0
  O  O28  1  0.762  0.230  0.015  1.0
  O  O29  1  0.264  0.730  0.494  1.0
  O  O30  1  0.738  0.270  0.485  1.0
  O  O31  1  0.236  0.770  0.006  1.0
[/CIF]
.
The material described by Li4NbMn3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six 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,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four 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(5)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with four equivalent Mn(5)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(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the sixth Li site, Li(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, corners with four equivalent Mn(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 2-8°. 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,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are five 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(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four 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(6)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four 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(5)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(6)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 2-7°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)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(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(6), one Mn(1), one Mn(2), and one Mn(4) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(2)Li3Mn3 octahedra, corners with four equivalent O(1)Li3Mn3 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, edges with two equivalent O(8)Li3Mn2Nb octahedra, and edges with four equivalent O(3)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(5), one Mn(2), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share corners with two equivalent O(1)Li3Mn3 octahedra, corners with four equivalent O(2)Li3Mn3 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, edges with two equivalent O(8)Li3Mn2Nb octahedra, and edges with four equivalent O(4)Li3Mn2Nb octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(6), one Nb(1), one Mn(1), and one Mn(4) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(4)Li3Mn2Nb octahedra, corners with four 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(7)Li3Mn2Nb octahedra, edges with two equivalent O(8)Li3Mn2Nb octahedra, and edges with four equivalent O(1)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(4), one Li(5), one Nb(1), one Mn(3), and one Mn(5) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(3)Li3Mn2Nb octahedra, corners with four 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, edges with two equivalent O(8)Li3Mn2Nb octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(5), one Nb(1), one Mn(2), and one Mn(4) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(5)Li3Mn2Nb octahedra, corners with four equivalent O(6)Li3Mn2Nb octahedra, edges with two equivalent O(3)Li3Mn2Nb octahedra, edges with two equivalent O(4)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 0-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(6), one Nb(1), one Mn(2), and one Mn(5) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(6)Li3Mn2Nb octahedra, corners with four 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(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 0-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(3), one Nb(1), one Mn(2), and one Mn(3) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(7)Li3Mn2Nb octahedra, corners with four 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(5)Li3Mn2Nb octahedra, edges with two equivalent O(6)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 0-5°. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Li(4), one Nb(1), one Mn(1), and one Mn(2) atom to form OLi3Mn2Nb octahedra that share corners with two equivalent O(8)Li3Mn2Nb octahedra, corners with four equivalent O(7)Li3Mn2Nb 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(1)Li3Mn3 octahedra, and edges with two equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   6.263
_cell_length_c   8.564
_cell_angle_alpha   90.018
_cell_angle_beta   91.522
_cell_angle_gamma   90.223
_symmetry_Int_Tables_number   1
_cell_volume   329.257
_cell_formula_units_Z   2
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  0.998  0.007  0.500  1.0
  Li  Li1  1  0.502  0.492  0.000  1.0
  Li  Li2  1  0.501  0.009  0.000  1.0
  Li  Li3  1  0.999  0.491  0.500  1.0
  Li  Li4  1  0.750  0.250  0.750  1.0
  Li  Li5  1  0.250  0.750  0.250  1.0
  Li  Li6  1  0.250  0.250  0.250  1.0
  Li  Li7  1  0.750  0.750  0.750  1.0
  Mn  Mn8  1  0.250  0.750  0.750  1.0
  Mn  Mn9  1  0.499  0.004  0.501  1.0
  Mn  Mn10  1  0.001  0.496  0.999  1.0
  Mn  Mn11  1  0.750  0.250  0.250  1.0
  Mn  Mn12  1  0.250  0.250  0.750  1.0
  Mn  Mn13  1  0.750  0.751  0.250  1.0
  Nb  Nb14  1  0.499  0.510  0.499  1.0
  Nb  Nb15  1  0.001  0.990  0.001  1.0
  O  O16  1  0.032  0.476  0.752  1.0
  O  O17  1  0.533  0.021  0.253  1.0
  O  O18  1  0.468  0.024  0.748  1.0
  O  O19  1  0.967  0.480  0.247  1.0
  O  O20  1  0.986  0.999  0.764  1.0
  O  O21  1  0.485  0.502  0.263  1.0
  O  O22  1  0.514  0.501  0.736  1.0
  O  O23  1  0.015  0.998  0.237  1.0
  O  O24  1  0.261  0.268  0.513  1.0
  O  O25  1  0.766  0.767  0.993  1.0
  O  O26  1  0.239  0.232  0.987  1.0
  O  O27  1  0.734  0.733  0.507  1.0
  O  O28  1  0.762  0.230  0.015  1.0
  O  O29  1  0.264  0.730  0.494  1.0
  O  O30  1  0.738  0.270  0.485  1.0
  O  O31  1  0.236  0.770  0.006  1.0
[/CIF]
.