The material structure described by MgNb4(NO)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(2) atoms to form distorted MgN4O2 octahedra that share corners with four equivalent Nb(2)N4O2 octahedra and faces with two equivalent Nb(2)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), one O(2), and two equivalent O(1) atoms. In the second Nb site, Nb(2) is bonded to one N(1), three equivalent N(2), one O(1), and one O(2) atom to form NbN4O2 octahedra that share corners with two equivalent Mg(1)N4O2 octahedra, corners with two equivalent Nb(2)N4O2 octahedra, edges with two equivalent Nb(2)N4O2 octahedra, and  a faceface with one Mg(1)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 29-57°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(2), and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded to one Mg(1), one Nb(1), and three equivalent Nb(2) atoms to form a mixture of distorted edge and corner-sharing NMgNb4 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb4(NO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.195
_cell_length_b   7.083
_cell_length_c   6.706
_cell_angle_alpha   74.670
_cell_angle_beta   88.724
_cell_angle_gamma   69.295
_symmetry_Int_Tables_number   1
_cell_volume   179.193
_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
  Mg  Mg0  1  0.000  0.500  0.000  1.0
  Nb  Nb1  1  0.177  0.804  0.716  1.0
  Nb  Nb2  1  0.215  0.584  0.345  1.0
  Nb  Nb3  1  0.785  0.416  0.655  1.0
  Nb  Nb4  1  0.823  0.196  0.284  1.0
  N  N5  1  0.651  0.719  0.728  1.0
  N  N6  1  0.262  0.488  0.680  1.0
  N  N7  1  0.738  0.512  0.320  1.0
  N  N8  1  0.349  0.281  0.272  1.0
  O  O9  1  0.054  0.879  0.375  1.0
  O  O10  1  0.136  0.734  0.014  1.0
  O  O11  1  0.864  0.266  0.986  1.0
  O  O12  1  0.946  0.121  0.625  1.0
[/CIF]
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The material structure described by MgNb4(NO)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(2) atoms to form distorted MgN4O2 octahedra that share corners with four equivalent Nb(2)N4O2 octahedra and faces with two equivalent Nb(2)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), one O(2), and two equivalent O(1) atoms. In the second Nb site, Nb(2) is bonded to one N(1), three equivalent N(2), one O(1), and one O(2) atom to form NbN4O2 octahedra that share corners with two equivalent Mg(1)N4O2 octahedra, corners with two equivalent Nb(2)N4O2 octahedra, edges with two equivalent Nb(2)N4O2 octahedra, and  a faceface with one Mg(1)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 29-57°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(2), and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded to one Mg(1), one Nb(1), and three equivalent Nb(2) atoms to form a mixture of distorted edge and corner-sharing NMgNb4 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb4(NO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.195
_cell_length_b   7.083
_cell_length_c   6.706
_cell_angle_alpha   74.670
_cell_angle_beta   88.724
_cell_angle_gamma   69.295
_symmetry_Int_Tables_number   1
_cell_volume   179.193
_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
  Mg  Mg0  1  0.000  0.500  0.000  1.0
  Nb  Nb1  1  0.177  0.804  0.716  1.0
  Nb  Nb2  1  0.215  0.584  0.345  1.0
  Nb  Nb3  1  0.785  0.416  0.655  1.0
  Nb  Nb4  1  0.823  0.196  0.284  1.0
  N  N5  1  0.651  0.719  0.728  1.0
  N  N6  1  0.262  0.488  0.680  1.0
  N  N7  1  0.738  0.512  0.320  1.0
  N  N8  1  0.349  0.281  0.272  1.0
  O  O9  1  0.054  0.879  0.375  1.0
  O  O10  1  0.136  0.734  0.014  1.0
  O  O11  1  0.864  0.266  0.986  1.0
  O  O12  1  0.946  0.121  0.625  1.0
[/CIF]
.