The material described by NbMn3O8 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. Nb(1) 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 distorted NbO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one 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 are 55°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one 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 48-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one 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 48-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Mn(1), and one Mn(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   9.393
_cell_angle_alpha   89.141
_cell_angle_beta   89.141
_cell_angle_gamma   118.986
_symmetry_Int_Tables_number   1
_cell_volume   285.654
_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  0.331  0.164  0.212  1.0
  Mn  Mn1  1  0.830  0.662  0.213  1.0
  Mn  Mn2  1  0.825  0.165  0.215  1.0
  Mn  Mn3  1  0.165  0.825  0.715  1.0
  Mn  Mn4  1  0.164  0.331  0.712  1.0
  Mn  Mn5  1  0.662  0.830  0.713  1.0
  Nb  Nb6  1  0.664  0.339  0.498  1.0
  Nb  Nb7  1  0.339  0.664  0.998  1.0
  O  O8  1  0.332  0.159  0.595  1.0
  O  O9  1  0.545  0.504  0.342  1.0
  O  O10  1  0.667  0.337  0.112  1.0
  O  O11  1  0.995  0.992  0.308  1.0
  O  O12  1  0.992  0.995  0.808  1.0
  O  O13  1  0.839  0.666  0.605  1.0
  O  O14  1  0.531  0.044  0.338  1.0
  O  O15  1  0.960  0.475  0.327  1.0
  O  O16  1  0.155  0.817  0.092  1.0
  O  O17  1  0.817  0.155  0.592  1.0
  O  O18  1  0.044  0.531  0.838  1.0
  O  O19  1  0.475  0.960  0.827  1.0
  O  O20  1  0.337  0.667  0.612  1.0
  O  O21  1  0.159  0.332  0.095  1.0
  O  O22  1  0.504  0.545  0.842  1.0
  O  O23  1  0.666  0.839  0.105  1.0
[/CIF]
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The material described by NbMn3O8 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. Nb(1) 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 distorted NbO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one 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 are 55°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one 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 48-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one 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 48-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Mn(1), and one Mn(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Nb(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Mn3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   9.393
_cell_angle_alpha   89.141
_cell_angle_beta   89.141
_cell_angle_gamma   118.986
_symmetry_Int_Tables_number   1
_cell_volume   285.654
_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  0.331  0.164  0.212  1.0
  Mn  Mn1  1  0.830  0.662  0.213  1.0
  Mn  Mn2  1  0.825  0.165  0.215  1.0
  Mn  Mn3  1  0.165  0.825  0.715  1.0
  Mn  Mn4  1  0.164  0.331  0.712  1.0
  Mn  Mn5  1  0.662  0.830  0.713  1.0
  Nb  Nb6  1  0.664  0.339  0.498  1.0
  Nb  Nb7  1  0.339  0.664  0.998  1.0
  O  O8  1  0.332  0.159  0.595  1.0
  O  O9  1  0.545  0.504  0.342  1.0
  O  O10  1  0.667  0.337  0.112  1.0
  O  O11  1  0.995  0.992  0.308  1.0
  O  O12  1  0.992  0.995  0.808  1.0
  O  O13  1  0.839  0.666  0.605  1.0
  O  O14  1  0.531  0.044  0.338  1.0
  O  O15  1  0.960  0.475  0.327  1.0
  O  O16  1  0.155  0.817  0.092  1.0
  O  O17  1  0.817  0.155  0.592  1.0
  O  O18  1  0.044  0.531  0.838  1.0
  O  O19  1  0.475  0.960  0.827  1.0
  O  O20  1  0.337  0.667  0.612  1.0
  O  O21  1  0.159  0.332  0.095  1.0
  O  O22  1  0.504  0.545  0.842  1.0
  O  O23  1  0.666  0.839  0.105  1.0
[/CIF]
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