The material structure described by BaNb3NO7 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(7) atoms to form distorted BaN2O4 pentagonal pyramids that share corners with two equivalent Nb(4)O6 octahedra and faces with two equivalent Ba(1)N2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. In the second Ba site, Ba(2) is bonded to two equivalent O(12), two equivalent O(14), and two equivalent O(8) atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent Nb(4)O6 octahedra and faces with two equivalent Ba(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one N(1), one O(13), one O(14), one O(4), and two equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one N(1), one O(10), one O(4), one O(8), and two equivalent O(6) atoms. In the fourth Nb site, Nb(4) is bonded to one O(11), one O(12), one O(5), one O(7), and two equivalent O(9) atoms to form distorted NbO6 octahedra that share corners with two equivalent Nb(4)O6 octahedra, corners with two equivalent Ba(1)N2O4 pentagonal pyramids, and corners with two equivalent Ba(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to one N(2), one O(10), one O(13), one O(9), and two equivalent O(11) atoms. In the sixth Nb site, Nb(6) is bonded in a 6-coordinate geometry to two equivalent N(2), one O(1), one O(11), one O(12), and one O(3) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(1), one Nb(1), and one Nb(3) atom to form distorted corner-sharing NBa2Nb2 tetrahedra. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(5) and two equivalent Nb(6) atoms. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Nb(6) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to 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 in a 4-coordinate geometry to one Nb(1), one Nb(3), and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Nb(2) and one Nb(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(3) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Nb(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Nb(5) and two equivalent Nb(4) atoms. In the tenth O site, O(10) is bonded in a linear geometry to one Nb(3) and one Nb(5) atom. In the eleventh O site, O(11) is bonded to one Nb(4), one Nb(6), and two equivalent Nb(5) atoms to form distorted ONb4 trigonal pyramids that share corners with two equivalent O(11)Nb4 trigonal pyramids and  an edgeedge with one O(12)Ba2Nb2 tetrahedra. In the twelfth O site, O(12) is bonded to two equivalent Ba(2), one Nb(4), and one Nb(6) atom to form distorted OBa2Nb2 tetrahedra that share corners with two equivalent O(12)Ba2Nb2 tetrahedra and  an edgeedge with one O(11)Nb4 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a linear geometry to one Nb(1) and one Nb(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Nb(1) atom. is represented by the CIF card [CIF]
data_BaNb3NO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.777
_cell_length_b   10.777
_cell_length_c   9.119
_cell_angle_alpha   88.540
_cell_angle_beta   88.540
_cell_angle_gamma   20.719
_symmetry_Int_Tables_number   1
_cell_volume   374.555
_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
  Ba  Ba0  1  0.983  0.983  0.749  1.0
  Ba  Ba1  1  0.017  0.017  0.248  1.0
  Nb  Nb2  1  0.627  0.627  0.928  1.0
  Nb  Nb3  1  0.241  0.241  0.753  1.0
  Nb  Nb4  1  0.632  0.632  0.557  1.0
  Nb  Nb5  1  0.368  0.368  0.438  1.0
  Nb  Nb6  1  0.759  0.759  0.237  1.0
  Nb  Nb7  1  0.368  0.368  0.059  1.0
  N  N8  1  0.580  0.580  0.750  1.0
  N  N9  1  0.844  0.844  0.095  1.0
  O  O10  1  0.436  0.436  0.929  1.0
  O  O11  1  0.156  0.156  0.908  1.0
  O  O12  1  0.298  0.298  0.901  1.0
  O  O13  1  0.714  0.714  0.752  1.0
  O  O14  1  0.297  0.297  0.594  1.0
  O  O15  1  0.155  0.155  0.592  1.0
  O  O16  1  0.434  0.434  0.565  1.0
  O  O17  1  0.566  0.566  0.429  1.0
  O  O18  1  0.848  0.848  0.411  1.0
  O  O19  1  0.706  0.706  0.408  1.0
  O  O20  1  0.287  0.287  0.258  1.0
  O  O21  1  0.421  0.421  0.252  1.0
  O  O22  1  0.702  0.702  0.093  1.0
  O  O23  1  0.564  0.564  0.072  1.0
[/CIF]
.
The material structure described by BaNb3NO7 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(7) atoms to form distorted BaN2O4 pentagonal pyramids that share corners with two equivalent Nb(4)O6 octahedra and faces with two equivalent Ba(1)N2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. In the second Ba site, Ba(2) is bonded to two equivalent O(12), two equivalent O(14), and two equivalent O(8) atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent Nb(4)O6 octahedra and faces with two equivalent Ba(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one N(1), one O(13), one O(14), one O(4), and two equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one N(1), one O(10), one O(4), one O(8), and two equivalent O(6) atoms. In the fourth Nb site, Nb(4) is bonded to one O(11), one O(12), one O(5), one O(7), and two equivalent O(9) atoms to form distorted NbO6 octahedra that share corners with two equivalent Nb(4)O6 octahedra, corners with two equivalent Ba(1)N2O4 pentagonal pyramids, and corners with two equivalent Ba(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to one N(2), one O(10), one O(13), one O(9), and two equivalent O(11) atoms. In the sixth Nb site, Nb(6) is bonded in a 6-coordinate geometry to two equivalent N(2), one O(1), one O(11), one O(12), and one O(3) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(1), one Nb(1), and one Nb(3) atom to form distorted corner-sharing NBa2Nb2 tetrahedra. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Nb(5) and two equivalent Nb(6) atoms. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Nb(6) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to 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 in a 4-coordinate geometry to one Nb(1), one Nb(3), and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Nb(2) and one Nb(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(3) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Nb(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Nb(5) and two equivalent Nb(4) atoms. In the tenth O site, O(10) is bonded in a linear geometry to one Nb(3) and one Nb(5) atom. In the eleventh O site, O(11) is bonded to one Nb(4), one Nb(6), and two equivalent Nb(5) atoms to form distorted ONb4 trigonal pyramids that share corners with two equivalent O(11)Nb4 trigonal pyramids and  an edgeedge with one O(12)Ba2Nb2 tetrahedra. In the twelfth O site, O(12) is bonded to two equivalent Ba(2), one Nb(4), and one Nb(6) atom to form distorted OBa2Nb2 tetrahedra that share corners with two equivalent O(12)Ba2Nb2 tetrahedra and  an edgeedge with one O(11)Nb4 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a linear geometry to one Nb(1) and one Nb(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Nb(1) atom. is represented by the CIF card [CIF]
data_BaNb3NO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.777
_cell_length_b   10.777
_cell_length_c   9.119
_cell_angle_alpha   88.540
_cell_angle_beta   88.540
_cell_angle_gamma   20.719
_symmetry_Int_Tables_number   1
_cell_volume   374.555
_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
  Ba  Ba0  1  0.983  0.983  0.749  1.0
  Ba  Ba1  1  0.017  0.017  0.248  1.0
  Nb  Nb2  1  0.627  0.627  0.928  1.0
  Nb  Nb3  1  0.241  0.241  0.753  1.0
  Nb  Nb4  1  0.632  0.632  0.557  1.0
  Nb  Nb5  1  0.368  0.368  0.438  1.0
  Nb  Nb6  1  0.759  0.759  0.237  1.0
  Nb  Nb7  1  0.368  0.368  0.059  1.0
  N  N8  1  0.580  0.580  0.750  1.0
  N  N9  1  0.844  0.844  0.095  1.0
  O  O10  1  0.436  0.436  0.929  1.0
  O  O11  1  0.156  0.156  0.908  1.0
  O  O12  1  0.298  0.298  0.901  1.0
  O  O13  1  0.714  0.714  0.752  1.0
  O  O14  1  0.297  0.297  0.594  1.0
  O  O15  1  0.155  0.155  0.592  1.0
  O  O16  1  0.434  0.434  0.565  1.0
  O  O17  1  0.566  0.566  0.429  1.0
  O  O18  1  0.848  0.848  0.411  1.0
  O  O19  1  0.706  0.706  0.408  1.0
  O  O20  1  0.287  0.287  0.258  1.0
  O  O21  1  0.421  0.421  0.252  1.0
  O  O22  1  0.702  0.702  0.093  1.0
  O  O23  1  0.564  0.564  0.072  1.0
[/CIF]
.