The compound described by NbMnO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent Mn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 22°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(1)O6 pentagonal pyramids and edges with four equivalent Nb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one Mn(1) atom. 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. is represented by the CIF file [CIF]
data_MnNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.877
_cell_length_b   3.877
_cell_length_c   5.859
_cell_angle_alpha   109.320
_cell_angle_beta   109.319
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   77.846
_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
  Mn  Mn0  1  0.750  0.250  0.500  1.0
  Nb  Nb1  1  0.000  1.000  1.000  1.0
  O  O2  1  0.963  0.463  0.927  1.0
  O  O3  1  0.537  0.037  0.073  1.0
  O  O4  1  0.800  0.800  0.601  1.0
  O  O5  1  0.200  0.200  0.399  1.0
[/CIF]
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The compound described by NbMnO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent Mn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 22°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(1)O6 pentagonal pyramids and edges with four equivalent Nb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one Mn(1) atom. 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. is represented by the CIF file [CIF]
data_MnNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.877
_cell_length_b   3.877
_cell_length_c   5.859
_cell_angle_alpha   109.320
_cell_angle_beta   109.319
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   77.846
_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
  Mn  Mn0  1  0.750  0.250  0.500  1.0
  Nb  Nb1  1  0.000  1.000  1.000  1.0
  O  O2  1  0.963  0.463  0.927  1.0
  O  O3  1  0.537  0.037  0.073  1.0
  O  O4  1  0.800  0.800  0.601  1.0
  O  O5  1  0.200  0.200  0.399  1.0
[/CIF]
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