The material described by Ba2MgNb6(NO7)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(14), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent N(2), one O(2), one O(7), two equivalent O(11), two equivalent O(14), and two equivalent O(9) atoms. Mg(1) is bonded in a square co-planar geometry to one O(12), one O(5), one O(8), and one O(9) atom. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(2), one O(14), one O(4), one O(5), and two equivalent O(2) atoms to form NbNO5 octahedra that share  a cornercorner with one Nb(5)N3O3 octahedra, corners with two equivalent Nb(1)NO5 octahedra,  an edgeedge with one Nb(3)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Nb site, Nb(2) is bonded to one O(2), one O(3), one O(6), one O(7), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Nb(4)NO5 octahedra,  a cornercorner with one Nb(6)NO5 octahedra, corners with two equivalent Nb(2)O6 octahedra, edges with two equivalent Nb(1)NO5 octahedra, and edges with two equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-29°. In the third Nb site, Nb(3) is bonded to one O(11), one O(4), one O(5), one O(9), and two equivalent O(7) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(5)N3O3 octahedra, corners with two equivalent Nb(3)O6 octahedra,  an edgeedge with one Nb(1)NO5 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-21°. In the fourth Nb site, Nb(4) is bonded to one N(1), one O(12), one O(6), one O(8), and two equivalent O(10) atoms to form distorted NbNO5 octahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(4)NO5 octahedra,  an edgeedge with one Nb(6)NO5 octahedra, and edges with two equivalent Nb(5)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the fifth Nb site, Nb(5) is bonded to one N(2), two equivalent N(1), one O(10), one O(11), and one O(13) atom to form distorted NbN3O3 octahedra that share  a cornercorner with one Nb(1)NO5 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(5)N3O3 octahedra, edges with two equivalent Nb(4)NO5 octahedra, and edges with two equivalent Nb(6)NO5 octahedra. The corner-sharing octahedral tilt angles range from 5-33°. In the sixth Nb site, Nb(6) is bonded to one N(1), one O(1), one O(12), one O(3), and two equivalent O(13) atoms to form distorted NbNO5 octahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(6)NO5 octahedra,  an edgeedge with one Nb(4)NO5 octahedra, and edges with two equivalent Nb(5)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 8-22°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nb(4), one Nb(6), and two equivalent Nb(5) atoms to form distorted NNb4 trigonal pyramids that share  a cornercorner with one O(8)Ba2MgNb tetrahedra and corners with two equivalent N(1)Nb4 trigonal pyramids. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent Ba(2), one Nb(1), and one Nb(5) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(2), one Nb(2), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(2) and one Nb(6) atom. In the fourth O site, O(4) is bonded to one Nb(1), one Nb(3), and two equivalent Nb(2) atoms to form corner-sharing ONb4 trigonal pyramids. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(2) and one Nb(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(2), one Nb(2), and two equivalent Nb(3) atoms. In the eighth O site, O(8) is bonded to two equivalent Ba(1), one Mg(1), and one Nb(4) atom to form OBa2MgNb tetrahedra that share corners with two equivalent O(8)Ba2MgNb tetrahedra and  a cornercorner with one N(1)Nb4 trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(2), one Mg(1), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Nb(5) and two equivalent Nb(4) atoms. In the eleventh O site, O(11) is bonded in a distorted linear geometry to two equivalent Ba(2), one Nb(3), and one Nb(5) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(4), and one Nb(6) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Nb(5) and two equivalent Nb(6) atoms. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Ba2MgNb6(NO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.169
_cell_length_b   10.787
_cell_length_c   4.025
_cell_angle_alpha   79.244
_cell_angle_beta   89.998
_cell_angle_gamma   78.680
_symmetry_Int_Tables_number   1
_cell_volume   383.202
_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
  Ba  Ba0  1  0.170  0.925  0.035  1.0
  Ba  Ba1  1  0.823  0.234  0.881  1.0
  Mg  Mg2  1  0.519  0.996  0.500  1.0
  Nb  Nb3  1  0.137  0.264  0.366  1.0
  Nb  Nb4  1  0.238  0.462  0.767  1.0
  Nb  Nb5  1  0.496  0.283  0.356  1.0
  Nb  Nb6  1  0.515  0.696  0.650  1.0
  Nb  Nb7  1  0.773  0.527  0.234  1.0
  Nb  Nb8  1  0.874  0.738  0.629  1.0
  N  N9  1  0.732  0.579  0.708  1.0
  N  N10  1  0.944  0.395  0.301  1.0
  O  O11  1  0.007  0.848  0.574  1.0
  O  O12  1  0.148  0.275  0.860  1.0
  O  O13  1  0.065  0.577  0.709  1.0
  O  O14  1  0.282  0.422  0.287  1.0
  O  O15  1  0.353  0.151  0.422  1.0
  O  O16  1  0.370  0.591  0.703  1.0
  O  O17  1  0.464  0.310  0.843  1.0
  O  O18  1  0.384  0.869  0.563  1.0
  O  O19  1  0.648  0.131  0.432  1.0
  O  O20  1  0.539  0.690  0.153  1.0
  O  O21  1  0.643  0.394  0.301  1.0
  O  O22  1  0.681  0.844  0.576  1.0
  O  O23  1  0.875  0.700  0.148  1.0
  O  O24  1  0.040  0.119  0.438  1.0
[/CIF]
.
The material described by Ba2MgNb6(NO7)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(14), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent N(2), one O(2), one O(7), two equivalent O(11), two equivalent O(14), and two equivalent O(9) atoms. Mg(1) is bonded in a square co-planar geometry to one O(12), one O(5), one O(8), and one O(9) atom. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(2), one O(14), one O(4), one O(5), and two equivalent O(2) atoms to form NbNO5 octahedra that share  a cornercorner with one Nb(5)N3O3 octahedra, corners with two equivalent Nb(1)NO5 octahedra,  an edgeedge with one Nb(3)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Nb site, Nb(2) is bonded to one O(2), one O(3), one O(6), one O(7), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Nb(4)NO5 octahedra,  a cornercorner with one Nb(6)NO5 octahedra, corners with two equivalent Nb(2)O6 octahedra, edges with two equivalent Nb(1)NO5 octahedra, and edges with two equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-29°. In the third Nb site, Nb(3) is bonded to one O(11), one O(4), one O(5), one O(9), and two equivalent O(7) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(5)N3O3 octahedra, corners with two equivalent Nb(3)O6 octahedra,  an edgeedge with one Nb(1)NO5 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-21°. In the fourth Nb site, Nb(4) is bonded to one N(1), one O(12), one O(6), one O(8), and two equivalent O(10) atoms to form distorted NbNO5 octahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(4)NO5 octahedra,  an edgeedge with one Nb(6)NO5 octahedra, and edges with two equivalent Nb(5)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the fifth Nb site, Nb(5) is bonded to one N(2), two equivalent N(1), one O(10), one O(11), and one O(13) atom to form distorted NbN3O3 octahedra that share  a cornercorner with one Nb(1)NO5 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(5)N3O3 octahedra, edges with two equivalent Nb(4)NO5 octahedra, and edges with two equivalent Nb(6)NO5 octahedra. The corner-sharing octahedral tilt angles range from 5-33°. In the sixth Nb site, Nb(6) is bonded to one N(1), one O(1), one O(12), one O(3), and two equivalent O(13) atoms to form distorted NbNO5 octahedra that share  a cornercorner with one Nb(2)O6 octahedra, corners with two equivalent Nb(6)NO5 octahedra,  an edgeedge with one Nb(4)NO5 octahedra, and edges with two equivalent Nb(5)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 8-22°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nb(4), one Nb(6), and two equivalent Nb(5) atoms to form distorted NNb4 trigonal pyramids that share  a cornercorner with one O(8)Ba2MgNb tetrahedra and corners with two equivalent N(1)Nb4 trigonal pyramids. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent Ba(2), one Nb(1), and one Nb(5) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(2), one Nb(2), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(2) and one Nb(6) atom. In the fourth O site, O(4) is bonded to one Nb(1), one Nb(3), and two equivalent Nb(2) atoms to form corner-sharing ONb4 trigonal pyramids. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(2) and one Nb(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(2), one Nb(2), and two equivalent Nb(3) atoms. In the eighth O site, O(8) is bonded to two equivalent Ba(1), one Mg(1), and one Nb(4) atom to form OBa2MgNb tetrahedra that share corners with two equivalent O(8)Ba2MgNb tetrahedra and  a cornercorner with one N(1)Nb4 trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(2), one Mg(1), and one Nb(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Nb(5) and two equivalent Nb(4) atoms. In the eleventh O site, O(11) is bonded in a distorted linear geometry to two equivalent Ba(2), one Nb(3), and one Nb(5) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(4), and one Nb(6) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Nb(5) and two equivalent Nb(6) atoms. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Ba(2), and one Nb(1) atom. is represented by the CIF file [CIF]
data_Ba2MgNb6(NO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.169
_cell_length_b   10.787
_cell_length_c   4.025
_cell_angle_alpha   79.244
_cell_angle_beta   89.998
_cell_angle_gamma   78.680
_symmetry_Int_Tables_number   1
_cell_volume   383.202
_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
  Ba  Ba0  1  0.170  0.925  0.035  1.0
  Ba  Ba1  1  0.823  0.234  0.881  1.0
  Mg  Mg2  1  0.519  0.996  0.500  1.0
  Nb  Nb3  1  0.137  0.264  0.366  1.0
  Nb  Nb4  1  0.238  0.462  0.767  1.0
  Nb  Nb5  1  0.496  0.283  0.356  1.0
  Nb  Nb6  1  0.515  0.696  0.650  1.0
  Nb  Nb7  1  0.773  0.527  0.234  1.0
  Nb  Nb8  1  0.874  0.738  0.629  1.0
  N  N9  1  0.732  0.579  0.708  1.0
  N  N10  1  0.944  0.395  0.301  1.0
  O  O11  1  0.007  0.848  0.574  1.0
  O  O12  1  0.148  0.275  0.860  1.0
  O  O13  1  0.065  0.577  0.709  1.0
  O  O14  1  0.282  0.422  0.287  1.0
  O  O15  1  0.353  0.151  0.422  1.0
  O  O16  1  0.370  0.591  0.703  1.0
  O  O17  1  0.464  0.310  0.843  1.0
  O  O18  1  0.384  0.869  0.563  1.0
  O  O19  1  0.648  0.131  0.432  1.0
  O  O20  1  0.539  0.690  0.153  1.0
  O  O21  1  0.643  0.394  0.301  1.0
  O  O22  1  0.681  0.844  0.576  1.0
  O  O23  1  0.875  0.700  0.148  1.0
  O  O24  1  0.040  0.119  0.438  1.0
[/CIF]
.