The material described by MgNb4(NO)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgN2O4 octahedra that share corners with two equivalent Nb(1)N4O3 pentagonal bipyramids, corners with four equivalent Nb(2)N4O2 pentagonal pyramids, edges with four equivalent Nb(1)N4O3 pentagonal bipyramids, and edges with two equivalent Nb(2)N4O2 pentagonal pyramids. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent N(1), two equivalent N(2), one O(2), and two equivalent O(1) atoms to form distorted NbN4O3 pentagonal bipyramids that share  a cornercorner with one Mg(1)N2O4 octahedra, corners with three equivalent Nb(2)N4O2 pentagonal pyramids, edges with two equivalent Mg(1)N2O4 octahedra, edges with three equivalent Nb(1)N4O3 pentagonal bipyramids, and edges with four equivalent Nb(2)N4O2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 23°. In the second Nb site, Nb(2) is bonded to two equivalent N(1), two equivalent N(2), one O(1), and one O(2) atom to form distorted NbN4O2 pentagonal pyramids that share corners with two equivalent Mg(1)N2O4 octahedra, corners with three equivalent Nb(1)N4O3 pentagonal bipyramids,  an edgeedge with one Mg(1)N2O4 octahedra, edges with four equivalent Nb(1)N4O3 pentagonal bipyramids, and edges with two equivalent Nb(2)N4O2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 51-74°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Nb(1) and two equivalent Nb(2) atoms to form NNb4 trigonal pyramids that share corners with four equivalent N(2)MgNb4 trigonal bipyramids, corners with six equivalent O(1)MgNb3 trigonal pyramids, edges with two equivalent N(2)MgNb4 trigonal bipyramids, and edges with two equivalent N(1)Nb4 trigonal pyramids. In the second N site, N(2) is bonded to one Mg(1), two equivalent Nb(1), and two equivalent Nb(2) atoms to form NMgNb4 trigonal bipyramids that share  a cornercorner with one N(2)MgNb4 trigonal bipyramid, corners with two equivalent O(1)MgNb3 trigonal pyramids, corners with four equivalent N(1)Nb4 trigonal pyramids, edges with two equivalent N(2)MgNb4 trigonal bipyramids, edges with two equivalent N(1)Nb4 trigonal pyramids, and edges with three equivalent O(1)MgNb3 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Nb(2), and two equivalent Nb(1) atoms to form distorted OMgNb3 trigonal pyramids that share corners with two equivalent N(2)MgNb4 trigonal bipyramids,  a cornercorner with one O(1)MgNb3 trigonal pyramid, corners with six equivalent N(1)Nb4 trigonal pyramids, edges with three equivalent N(2)MgNb4 trigonal bipyramids, and  an edgeedge with one O(1)MgNb3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar 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   5.595
_cell_length_b   5.145
_cell_length_c   5.317
_cell_angle_alpha   93.366
_cell_angle_beta   104.976
_cell_angle_gamma   82.034
_symmetry_Int_Tables_number   1
_cell_volume   146.416
_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  0.000  0.500  1.0
  Nb  Nb1  1  0.326  0.457  0.702  1.0
  Nb  Nb2  1  0.663  0.914  0.812  1.0
  Nb  Nb3  1  0.674  0.543  0.298  1.0
  Nb  Nb4  1  0.337  0.086  0.188  1.0
  N  N5  1  0.410  0.750  0.985  1.0
  N  N6  1  0.604  0.228  0.520  1.0
  N  N7  1  0.590  0.250  0.015  1.0
  N  N8  1  0.396  0.772  0.480  1.0
  O  O9  1  0.081  0.307  0.352  1.0
  O  O10  1  0.881  0.788  0.159  1.0
  O  O11  1  0.919  0.693  0.648  1.0
  O  O12  1  0.119  0.212  0.841  1.0
[/CIF]
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The material described by MgNb4(NO)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms to form distorted MgN2O4 octahedra that share corners with two equivalent Nb(1)N4O3 pentagonal bipyramids, corners with four equivalent Nb(2)N4O2 pentagonal pyramids, edges with four equivalent Nb(1)N4O3 pentagonal bipyramids, and edges with two equivalent Nb(2)N4O2 pentagonal pyramids. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent N(1), two equivalent N(2), one O(2), and two equivalent O(1) atoms to form distorted NbN4O3 pentagonal bipyramids that share  a cornercorner with one Mg(1)N2O4 octahedra, corners with three equivalent Nb(2)N4O2 pentagonal pyramids, edges with two equivalent Mg(1)N2O4 octahedra, edges with three equivalent Nb(1)N4O3 pentagonal bipyramids, and edges with four equivalent Nb(2)N4O2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 23°. In the second Nb site, Nb(2) is bonded to two equivalent N(1), two equivalent N(2), one O(1), and one O(2) atom to form distorted NbN4O2 pentagonal pyramids that share corners with two equivalent Mg(1)N2O4 octahedra, corners with three equivalent Nb(1)N4O3 pentagonal bipyramids,  an edgeedge with one Mg(1)N2O4 octahedra, edges with four equivalent Nb(1)N4O3 pentagonal bipyramids, and edges with two equivalent Nb(2)N4O2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 51-74°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Nb(1) and two equivalent Nb(2) atoms to form NNb4 trigonal pyramids that share corners with four equivalent N(2)MgNb4 trigonal bipyramids, corners with six equivalent O(1)MgNb3 trigonal pyramids, edges with two equivalent N(2)MgNb4 trigonal bipyramids, and edges with two equivalent N(1)Nb4 trigonal pyramids. In the second N site, N(2) is bonded to one Mg(1), two equivalent Nb(1), and two equivalent Nb(2) atoms to form NMgNb4 trigonal bipyramids that share  a cornercorner with one N(2)MgNb4 trigonal bipyramid, corners with two equivalent O(1)MgNb3 trigonal pyramids, corners with four equivalent N(1)Nb4 trigonal pyramids, edges with two equivalent N(2)MgNb4 trigonal bipyramids, edges with two equivalent N(1)Nb4 trigonal pyramids, and edges with three equivalent O(1)MgNb3 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Nb(2), and two equivalent Nb(1) atoms to form distorted OMgNb3 trigonal pyramids that share corners with two equivalent N(2)MgNb4 trigonal bipyramids,  a cornercorner with one O(1)MgNb3 trigonal pyramid, corners with six equivalent N(1)Nb4 trigonal pyramids, edges with three equivalent N(2)MgNb4 trigonal bipyramids, and  an edgeedge with one O(1)MgNb3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar 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   5.595
_cell_length_b   5.145
_cell_length_c   5.317
_cell_angle_alpha   93.366
_cell_angle_beta   104.976
_cell_angle_gamma   82.034
_symmetry_Int_Tables_number   1
_cell_volume   146.416
_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  0.000  0.500  1.0
  Nb  Nb1  1  0.326  0.457  0.702  1.0
  Nb  Nb2  1  0.663  0.914  0.812  1.0
  Nb  Nb3  1  0.674  0.543  0.298  1.0
  Nb  Nb4  1  0.337  0.086  0.188  1.0
  N  N5  1  0.410  0.750  0.985  1.0
  N  N6  1  0.604  0.228  0.520  1.0
  N  N7  1  0.590  0.250  0.015  1.0
  N  N8  1  0.396  0.772  0.480  1.0
  O  O9  1  0.081  0.307  0.352  1.0
  O  O10  1  0.881  0.788  0.159  1.0
  O  O11  1  0.919  0.693  0.648  1.0
  O  O12  1  0.119  0.212  0.841  1.0
[/CIF]
.