The material structure described by Nb2MnZnO8 crystallizes in the monoclinic C2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), 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, and corners with three equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Nb(2)O6 octahedra and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Nb(2)O6 octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Zn(1) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent Nb(2)O6 octahedra and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-72°. 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 Nb(2), and one Mn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Nb(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Nb(2), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Nb(2) and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Nb(1) and one Zn(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnNb2ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.245
_cell_length_b   10.245
_cell_length_c   5.105
_cell_angle_alpha   86.295
_cell_angle_beta   86.295
_cell_angle_gamma   32.801
_symmetry_Int_Tables_number   1
_cell_volume   289.631
_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  0.360  0.640  0.000  1.0
  Mn  Mn1  1  0.650  0.350  0.500  1.0
  Nb  Nb2  1  0.697  0.062  0.002  1.0
  Nb  Nb3  1  0.938  0.303  0.998  1.0
  Nb  Nb4  1  0.296  0.935  0.490  1.0
  Nb  Nb5  1  0.065  0.704  0.510  1.0
  Zn  Zn6  1  0.435  0.114  0.556  1.0
  Zn  Zn7  1  0.886  0.565  0.444  1.0
  O  O8  1  0.813  0.069  0.659  1.0
  O  O9  1  0.931  0.187  0.341  1.0
  O  O10  1  0.196  0.923  0.831  1.0
  O  O11  1  0.077  0.804  0.169  1.0
  O  O12  1  0.558  0.338  0.188  1.0
  O  O13  1  0.662  0.442  0.812  1.0
  O  O14  1  0.446  0.659  0.314  1.0
  O  O15  1  0.341  0.554  0.686  1.0
  O  O16  1  0.729  0.935  0.342  1.0
  O  O17  1  0.065  0.271  0.658  1.0
  O  O18  1  0.169  0.449  0.411  1.0
  O  O19  1  0.551  0.831  0.589  1.0
  O  O20  1  0.798  0.565  0.116  1.0
  O  O21  1  0.435  0.202  0.884  1.0
  O  O22  1  0.924  0.751  0.832  1.0
  O  O23  1  0.249  0.076  0.168  1.0
[/CIF]
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The material structure described by Nb2MnZnO8 crystallizes in the monoclinic C2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), 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, and corners with three equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Nb(2)O6 octahedra and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent Nb(2)O6 octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Zn(1) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent Nb(2)O6 octahedra and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-72°. 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 Nb(2), and one Mn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Nb(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Nb(2), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Zn(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Nb(2) and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Nb(1) and one Zn(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnNb2ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.245
_cell_length_b   10.245
_cell_length_c   5.105
_cell_angle_alpha   86.295
_cell_angle_beta   86.295
_cell_angle_gamma   32.801
_symmetry_Int_Tables_number   1
_cell_volume   289.631
_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  0.360  0.640  0.000  1.0
  Mn  Mn1  1  0.650  0.350  0.500  1.0
  Nb  Nb2  1  0.697  0.062  0.002  1.0
  Nb  Nb3  1  0.938  0.303  0.998  1.0
  Nb  Nb4  1  0.296  0.935  0.490  1.0
  Nb  Nb5  1  0.065  0.704  0.510  1.0
  Zn  Zn6  1  0.435  0.114  0.556  1.0
  Zn  Zn7  1  0.886  0.565  0.444  1.0
  O  O8  1  0.813  0.069  0.659  1.0
  O  O9  1  0.931  0.187  0.341  1.0
  O  O10  1  0.196  0.923  0.831  1.0
  O  O11  1  0.077  0.804  0.169  1.0
  O  O12  1  0.558  0.338  0.188  1.0
  O  O13  1  0.662  0.442  0.812  1.0
  O  O14  1  0.446  0.659  0.314  1.0
  O  O15  1  0.341  0.554  0.686  1.0
  O  O16  1  0.729  0.935  0.342  1.0
  O  O17  1  0.065  0.271  0.658  1.0
  O  O18  1  0.169  0.449  0.411  1.0
  O  O19  1  0.551  0.831  0.589  1.0
  O  O20  1  0.798  0.565  0.116  1.0
  O  O21  1  0.435  0.202  0.884  1.0
  O  O22  1  0.924  0.751  0.832  1.0
  O  O23  1  0.249  0.076  0.168  1.0
[/CIF]
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