The compound described by Nb3MnO6 crystallizes in the orthorhombic Immm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-79°. Mn(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nb(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMn2Nb2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nb(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMn2Nb2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nb(1), two equivalent Nb(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_MnNb3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.626
_cell_length_b   7.096
_cell_length_c   7.098
_cell_angle_alpha   60.748
_cell_angle_beta   62.178
_cell_angle_gamma   62.197
_symmetry_Int_Tables_number   1
_cell_volume   244.948
_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  0.747  0.000  0.000  1.0
  Mn  Mn1  1  0.253  1.000  1.000  1.0
  Nb  Nb2  1  0.802  0.500  0.500  1.0
  Nb  Nb3  1  0.198  0.500  0.500  1.0
  Nb  Nb4  1  0.778  0.501  0.943  1.0
  Nb  Nb5  1  0.222  0.499  0.057  1.0
  Nb  Nb6  1  0.222  0.056  0.499  1.0
  Nb  Nb7  1  0.778  0.944  0.501  1.0
  O  O8  1  0.145  0.855  0.855  1.0
  O  O9  1  0.855  0.145  0.145  1.0
  O  O10  1  0.650  0.850  0.850  1.0
  O  O11  1  0.350  0.150  0.150  1.0
  O  O12  1  0.589  0.830  0.439  1.0
  O  O13  1  0.857  0.170  0.562  1.0
  O  O14  1  0.411  0.561  0.170  1.0
  O  O15  1  0.142  0.439  0.830  1.0
  O  O16  1  0.411  0.170  0.561  1.0
  O  O17  1  0.143  0.830  0.438  1.0
  O  O18  1  0.589  0.439  0.830  1.0
  O  O19  1  0.858  0.561  0.170  1.0
[/CIF]
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The compound described by Nb3MnO6 crystallizes in the orthorhombic Immm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-79°. Mn(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nb(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMn2Nb2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nb(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMn2Nb2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nb(1), two equivalent Nb(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_MnNb3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.626
_cell_length_b   7.096
_cell_length_c   7.098
_cell_angle_alpha   60.748
_cell_angle_beta   62.178
_cell_angle_gamma   62.197
_symmetry_Int_Tables_number   1
_cell_volume   244.948
_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  0.747  0.000  0.000  1.0
  Mn  Mn1  1  0.253  1.000  1.000  1.0
  Nb  Nb2  1  0.802  0.500  0.500  1.0
  Nb  Nb3  1  0.198  0.500  0.500  1.0
  Nb  Nb4  1  0.778  0.501  0.943  1.0
  Nb  Nb5  1  0.222  0.499  0.057  1.0
  Nb  Nb6  1  0.222  0.056  0.499  1.0
  Nb  Nb7  1  0.778  0.944  0.501  1.0
  O  O8  1  0.145  0.855  0.855  1.0
  O  O9  1  0.855  0.145  0.145  1.0
  O  O10  1  0.650  0.850  0.850  1.0
  O  O11  1  0.350  0.150  0.150  1.0
  O  O12  1  0.589  0.830  0.439  1.0
  O  O13  1  0.857  0.170  0.562  1.0
  O  O14  1  0.411  0.561  0.170  1.0
  O  O15  1  0.142  0.439  0.830  1.0
  O  O16  1  0.411  0.170  0.561  1.0
  O  O17  1  0.143  0.830  0.438  1.0
  O  O18  1  0.589  0.439  0.830  1.0
  O  O19  1  0.858  0.561  0.170  1.0
[/CIF]
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