The material described by NbMn3O8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.917
_cell_length_c   9.326
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   282.800
_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
  Mn  Mn0  1  0.168  0.832  0.214  1.0
  Mn  Mn1  1  0.168  0.336  0.214  1.0
  Mn  Mn2  1  0.664  0.832  0.214  1.0
  Mn  Mn3  1  0.336  0.168  0.714  1.0
  Mn  Mn4  1  0.832  0.664  0.714  1.0
  Mn  Mn5  1  0.832  0.168  0.714  1.0
  Nb  Nb6  1  0.333  0.667  0.498  1.0
  Nb  Nb7  1  0.667  0.333  0.998  1.0
  O  O8  1  0.167  0.833  0.597  1.0
  O  O9  1  0.041  0.521  0.336  1.0
  O  O10  1  0.333  0.667  0.113  1.0
  O  O11  1  0.000  0.000  0.309  1.0
  O  O12  1  0.000  0.000  0.809  1.0
  O  O13  1  0.167  0.334  0.597  1.0
  O  O14  1  0.479  0.959  0.336  1.0
  O  O15  1  0.479  0.521  0.336  1.0
  O  O16  1  0.334  0.167  0.097  1.0
  O  O17  1  0.666  0.833  0.597  1.0
  O  O18  1  0.521  0.479  0.836  1.0
  O  O19  1  0.521  0.041  0.836  1.0
  O  O20  1  0.667  0.333  0.613  1.0
  O  O21  1  0.833  0.666  0.097  1.0
  O  O22  1  0.959  0.479  0.836  1.0
  O  O23  1  0.833  0.167  0.097  1.0
[/CIF]
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The material described by NbMn3O8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.917
_cell_length_c   9.326
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   282.800
_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
  Mn  Mn0  1  0.168  0.832  0.214  1.0
  Mn  Mn1  1  0.168  0.336  0.214  1.0
  Mn  Mn2  1  0.664  0.832  0.214  1.0
  Mn  Mn3  1  0.336  0.168  0.714  1.0
  Mn  Mn4  1  0.832  0.664  0.714  1.0
  Mn  Mn5  1  0.832  0.168  0.714  1.0
  Nb  Nb6  1  0.333  0.667  0.498  1.0
  Nb  Nb7  1  0.667  0.333  0.998  1.0
  O  O8  1  0.167  0.833  0.597  1.0
  O  O9  1  0.041  0.521  0.336  1.0
  O  O10  1  0.333  0.667  0.113  1.0
  O  O11  1  0.000  0.000  0.309  1.0
  O  O12  1  0.000  0.000  0.809  1.0
  O  O13  1  0.167  0.334  0.597  1.0
  O  O14  1  0.479  0.959  0.336  1.0
  O  O15  1  0.479  0.521  0.336  1.0
  O  O16  1  0.334  0.167  0.097  1.0
  O  O17  1  0.666  0.833  0.597  1.0
  O  O18  1  0.521  0.479  0.836  1.0
  O  O19  1  0.521  0.041  0.836  1.0
  O  O20  1  0.667  0.333  0.613  1.0
  O  O21  1  0.833  0.666  0.097  1.0
  O  O22  1  0.959  0.479  0.836  1.0
  O  O23  1  0.833  0.167  0.097  1.0
[/CIF]
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