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 O(1), two equivalent O(5), and two equivalent O(8) atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent Nb(4)NO5 octahedra, corners with two equivalent Nb(6)NO5 octahedra, and faces with two equivalent Ba(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-49°. In the second Ba site, Ba(2) is bonded to two equivalent O(12), two equivalent O(14), and two equivalent O(9) atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent Nb(4)NO5 octahedra, corners with two equivalent Nb(6)NO5 octahedra, and faces with two equivalent Ba(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 64-66°. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one N(2), one O(14), one O(4), one O(5), and two equivalent O(2) atoms. 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, and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-33°. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(9), and two equivalent O(7) atoms. 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, corners with two equivalent Ba(1)O6 pentagonal pyramids, corners with two equivalent Ba(2)O6 pentagonal pyramids, and  an edgeedge with one Nb(6)NO5 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), one O(10), one O(11), and one O(13) atom. 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, corners with two equivalent Ba(1)O6 pentagonal pyramids, corners with two equivalent Ba(2)O6 pentagonal pyramids, and  an edgeedge with one Nb(4)NO5 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. 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 corners with two equivalent N(1)Nb4 trigonal pyramids and  an edgeedge with one O(12)Ba2Nb2 tetrahedra. In the second N site, N(2) is bonded in a linear geometry to 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 3-coordinate 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 to one Nb(1), one Nb(3), and two equivalent Nb(2) atoms to form distorted ONb4 trigonal pyramids that share corners with two equivalent O(4)Nb4 trigonal pyramids and  an edgeedge with one O(5)Ba2Nb2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ba(1), one Nb(1), and one Nb(3) atom to form distorted OBa2Nb2 tetrahedra that share corners with two equivalent O(5)Ba2Nb2 tetrahedra and  an edgeedge with one O(4)Nb4 trigonal pyramid. 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 Nb(2) and two equivalent Nb(3) atoms. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Ba(2) 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 bent 150 degrees geometry to one Nb(3) and one Nb(5) atom. In the twelfth O site, O(12) is bonded to two equivalent Ba(2), one Nb(4), and one Nb(6) atom to form OBa2Nb2 tetrahedra that share corners with two equivalent O(12)Ba2Nb2 tetrahedra and  an edgeedge with one N(1)Nb4 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a distorted 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(2) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb3NO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.612
_cell_length_b   10.612
_cell_length_c   9.011
_cell_angle_alpha   89.817
_cell_angle_beta   89.817
_cell_angle_gamma   21.117
_symmetry_Int_Tables_number   1
_cell_volume   365.577
_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  0.988  0.988  0.755  1.0
  Ba  Ba1  1  0.023  0.023  0.243  1.0
  Nb  Nb2  1  0.639  0.639  0.952  1.0
  Nb  Nb3  1  0.243  0.243  0.750  1.0
  Nb  Nb4  1  0.635  0.635  0.557  1.0
  Nb  Nb5  1  0.373  0.373  0.438  1.0
  Nb  Nb6  1  0.763  0.763  0.255  1.0
  Nb  Nb7  1  0.369  0.369  0.070  1.0
  N  N8  1  0.298  0.298  0.258  1.0
  N  N9  1  0.699  0.699  0.109  1.0
  O  O10  1  0.434  0.434  0.931  1.0
  O  O11  1  0.154  0.154  0.898  1.0
  O  O12  1  0.296  0.296  0.912  1.0
  O  O13  1  0.715  0.715  0.754  1.0
  O  O14  1  0.582  0.582  0.735  1.0
  O  O15  1  0.304  0.304  0.601  1.0
  O  O16  1  0.158  0.158  0.592  1.0
  O  O17  1  0.443  0.443  0.564  1.0
  O  O18  1  0.574  0.574  0.414  1.0
  O  O19  1  0.860  0.860  0.420  1.0
  O  O20  1  0.715  0.715  0.430  1.0
  O  O21  1  0.429  0.429  0.247  1.0
  O  O22  1  0.850  0.850  0.088  1.0
  O  O23  1  0.562  0.562  0.053  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 O(1), two equivalent O(5), and two equivalent O(8) atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent Nb(4)NO5 octahedra, corners with two equivalent Nb(6)NO5 octahedra, and faces with two equivalent Ba(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-49°. In the second Ba site, Ba(2) is bonded to two equivalent O(12), two equivalent O(14), and two equivalent O(9) atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent Nb(4)NO5 octahedra, corners with two equivalent Nb(6)NO5 octahedra, and faces with two equivalent Ba(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 64-66°. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one N(2), one O(14), one O(4), one O(5), and two equivalent O(2) atoms. 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, and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-33°. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(9), and two equivalent O(7) atoms. 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, corners with two equivalent Ba(1)O6 pentagonal pyramids, corners with two equivalent Ba(2)O6 pentagonal pyramids, and  an edgeedge with one Nb(6)NO5 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), one O(10), one O(11), and one O(13) atom. 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, corners with two equivalent Ba(1)O6 pentagonal pyramids, corners with two equivalent Ba(2)O6 pentagonal pyramids, and  an edgeedge with one Nb(4)NO5 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. 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 corners with two equivalent N(1)Nb4 trigonal pyramids and  an edgeedge with one O(12)Ba2Nb2 tetrahedra. In the second N site, N(2) is bonded in a linear geometry to 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 3-coordinate 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 to one Nb(1), one Nb(3), and two equivalent Nb(2) atoms to form distorted ONb4 trigonal pyramids that share corners with two equivalent O(4)Nb4 trigonal pyramids and  an edgeedge with one O(5)Ba2Nb2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ba(1), one Nb(1), and one Nb(3) atom to form distorted OBa2Nb2 tetrahedra that share corners with two equivalent O(5)Ba2Nb2 tetrahedra and  an edgeedge with one O(4)Nb4 trigonal pyramid. 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 Nb(2) and two equivalent Nb(3) atoms. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Nb(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to two equivalent Ba(2) 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 bent 150 degrees geometry to one Nb(3) and one Nb(5) atom. In the twelfth O site, O(12) is bonded to two equivalent Ba(2), one Nb(4), and one Nb(6) atom to form OBa2Nb2 tetrahedra that share corners with two equivalent O(12)Ba2Nb2 tetrahedra and  an edgeedge with one N(1)Nb4 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a distorted 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(2) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNb3NO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.612
_cell_length_b   10.612
_cell_length_c   9.011
_cell_angle_alpha   89.817
_cell_angle_beta   89.817
_cell_angle_gamma   21.117
_symmetry_Int_Tables_number   1
_cell_volume   365.577
_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  0.988  0.988  0.755  1.0
  Ba  Ba1  1  0.023  0.023  0.243  1.0
  Nb  Nb2  1  0.639  0.639  0.952  1.0
  Nb  Nb3  1  0.243  0.243  0.750  1.0
  Nb  Nb4  1  0.635  0.635  0.557  1.0
  Nb  Nb5  1  0.373  0.373  0.438  1.0
  Nb  Nb6  1  0.763  0.763  0.255  1.0
  Nb  Nb7  1  0.369  0.369  0.070  1.0
  N  N8  1  0.298  0.298  0.258  1.0
  N  N9  1  0.699  0.699  0.109  1.0
  O  O10  1  0.434  0.434  0.931  1.0
  O  O11  1  0.154  0.154  0.898  1.0
  O  O12  1  0.296  0.296  0.912  1.0
  O  O13  1  0.715  0.715  0.754  1.0
  O  O14  1  0.582  0.582  0.735  1.0
  O  O15  1  0.304  0.304  0.601  1.0
  O  O16  1  0.158  0.158  0.592  1.0
  O  O17  1  0.443  0.443  0.564  1.0
  O  O18  1  0.574  0.574  0.414  1.0
  O  O19  1  0.860  0.860  0.420  1.0
  O  O20  1  0.715  0.715  0.430  1.0
  O  O21  1  0.429  0.429  0.247  1.0
  O  O22  1  0.850  0.850  0.088  1.0
  O  O23  1  0.562  0.562  0.053  1.0
[/CIF]
.