The crystal structure described by Sr3Nb3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(2), and two equivalent N(5) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing NbN4 trigonal pyramids. In the second Nb site, Nb(2) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Nb site, Nb(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form distorted corner-sharing NbN4 trigonal pyramids. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sr(3), two equivalent Sr(2), one Nb(1), one Nb(2), and one Nb(3) atom to form distorted NSr3Nb3 octahedra that share corners with two equivalent N(2)Sr4Nb2 octahedra, corners with three equivalent N(3)Sr4Nb2 octahedra, corners with five equivalent N(5)Sr4Nb2 octahedra,  an edgeedge with one N(1)Sr3Nb3 octahedra,  a faceface with one N(2)Sr4Nb2 octahedra, and  a faceface with one N(3)Sr4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 36-68°. In the second N site, N(2) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Nb(2), and one Nb(3) atom to form distorted NSr4Nb2 octahedra that share  a cornercorner with one N(3)Sr4Nb2 octahedra,  a cornercorner with one N(5)Sr4Nb2 octahedra, corners with two equivalent N(1)Sr3Nb3 octahedra,  an edgeedge with one N(2)Sr4Nb2 octahedra, edges with two equivalent N(3)Sr4Nb2 octahedra, edges with three equivalent N(5)Sr4Nb2 octahedra, and  a faceface with one N(1)Sr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 13-67°. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Nb(1) atoms to form distorted NSr4Nb2 octahedra that share  a cornercorner with one N(2)Sr4Nb2 octahedra,  a cornercorner with one N(5)Sr4Nb2 octahedra, corners with three equivalent N(1)Sr3Nb3 octahedra, edges with two equivalent N(2)Sr4Nb2 octahedra, edges with two equivalent N(3)Sr4Nb2 octahedra, edges with three equivalent N(5)Sr4Nb2 octahedra, and  a faceface with one N(1)Sr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 13-66°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Nb(3), and two equivalent Nb(2) atoms. In the fifth N site, N(5) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Nb(1), and one Nb(3) atom to form distorted NSr4Nb2 octahedra that share  a cornercorner with one N(2)Sr4Nb2 octahedra,  a cornercorner with one N(3)Sr4Nb2 octahedra, corners with five equivalent N(1)Sr3Nb3 octahedra,  an edgeedge with one N(5)Sr4Nb2 octahedra, edges with three equivalent N(2)Sr4Nb2 octahedra, and edges with three equivalent N(3)Sr4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 13-68°. is represented by the CIF card [CIF]
data_Sr3Nb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.201
_cell_length_b   8.049
_cell_length_c   8.214
_cell_angle_alpha   107.590
_cell_angle_beta   101.964
_cell_angle_gamma   102.070
_symmetry_Int_Tables_number   1
_cell_volume   365.727
_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
  Sr  Sr0  1  0.748  0.435  0.576  1.0
  Sr  Sr1  1  0.252  0.565  0.424  1.0
  Sr  Sr2  1  0.638  0.826  0.878  1.0
  Sr  Sr3  1  0.362  0.174  0.122  1.0
  Sr  Sr4  1  0.688  0.670  0.228  1.0
  Sr  Sr5  1  0.312  0.330  0.772  1.0
  Nb  Nb6  1  0.903  0.317  0.999  1.0
  Nb  Nb7  1  0.097  0.683  0.001  1.0
  Nb  Nb8  1  0.723  0.009  0.599  1.0
  Nb  Nb9  1  0.277  0.991  0.401  1.0
  Nb  Nb10  1  0.096  0.872  0.701  1.0
  Nb  Nb11  1  0.904  0.128  0.299  1.0
  N  N12  1  0.001  0.099  0.841  1.0
  N  N13  1  0.999  0.901  0.159  1.0
  N  N14  1  0.737  0.747  0.564  1.0
  N  N15  1  0.263  0.253  0.436  1.0
  N  N16  1  0.771  0.509  0.912  1.0
  N  N17  1  0.229  0.491  0.088  1.0
  N  N18  1  0.401  0.964  0.649  1.0
  N  N19  1  0.599  0.036  0.351  1.0
  N  N20  1  0.175  0.656  0.768  1.0
  N  N21  1  0.825  0.344  0.232  1.0
[/CIF]
.
The crystal structure described by Sr3Nb3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(2), and two equivalent N(5) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(2), one N(3), one N(4), one N(5), and two equivalent N(1) atoms. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing NbN4 trigonal pyramids. In the second Nb site, Nb(2) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Nb site, Nb(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form distorted corner-sharing NbN4 trigonal pyramids. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sr(3), two equivalent Sr(2), one Nb(1), one Nb(2), and one Nb(3) atom to form distorted NSr3Nb3 octahedra that share corners with two equivalent N(2)Sr4Nb2 octahedra, corners with three equivalent N(3)Sr4Nb2 octahedra, corners with five equivalent N(5)Sr4Nb2 octahedra,  an edgeedge with one N(1)Sr3Nb3 octahedra,  a faceface with one N(2)Sr4Nb2 octahedra, and  a faceface with one N(3)Sr4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 36-68°. In the second N site, N(2) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Nb(2), and one Nb(3) atom to form distorted NSr4Nb2 octahedra that share  a cornercorner with one N(3)Sr4Nb2 octahedra,  a cornercorner with one N(5)Sr4Nb2 octahedra, corners with two equivalent N(1)Sr3Nb3 octahedra,  an edgeedge with one N(2)Sr4Nb2 octahedra, edges with two equivalent N(3)Sr4Nb2 octahedra, edges with three equivalent N(5)Sr4Nb2 octahedra, and  a faceface with one N(1)Sr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 13-67°. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Nb(1) atoms to form distorted NSr4Nb2 octahedra that share  a cornercorner with one N(2)Sr4Nb2 octahedra,  a cornercorner with one N(5)Sr4Nb2 octahedra, corners with three equivalent N(1)Sr3Nb3 octahedra, edges with two equivalent N(2)Sr4Nb2 octahedra, edges with two equivalent N(3)Sr4Nb2 octahedra, edges with three equivalent N(5)Sr4Nb2 octahedra, and  a faceface with one N(1)Sr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 13-66°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Nb(3), and two equivalent Nb(2) atoms. In the fifth N site, N(5) is bonded to one Sr(2), one Sr(3), two equivalent Sr(1), one Nb(1), and one Nb(3) atom to form distorted NSr4Nb2 octahedra that share  a cornercorner with one N(2)Sr4Nb2 octahedra,  a cornercorner with one N(3)Sr4Nb2 octahedra, corners with five equivalent N(1)Sr3Nb3 octahedra,  an edgeedge with one N(5)Sr4Nb2 octahedra, edges with three equivalent N(2)Sr4Nb2 octahedra, and edges with three equivalent N(3)Sr4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 13-68°. is represented by the CIF card [CIF]
data_Sr3Nb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.201
_cell_length_b   8.049
_cell_length_c   8.214
_cell_angle_alpha   107.590
_cell_angle_beta   101.964
_cell_angle_gamma   102.070
_symmetry_Int_Tables_number   1
_cell_volume   365.727
_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
  Sr  Sr0  1  0.748  0.435  0.576  1.0
  Sr  Sr1  1  0.252  0.565  0.424  1.0
  Sr  Sr2  1  0.638  0.826  0.878  1.0
  Sr  Sr3  1  0.362  0.174  0.122  1.0
  Sr  Sr4  1  0.688  0.670  0.228  1.0
  Sr  Sr5  1  0.312  0.330  0.772  1.0
  Nb  Nb6  1  0.903  0.317  0.999  1.0
  Nb  Nb7  1  0.097  0.683  0.001  1.0
  Nb  Nb8  1  0.723  0.009  0.599  1.0
  Nb  Nb9  1  0.277  0.991  0.401  1.0
  Nb  Nb10  1  0.096  0.872  0.701  1.0
  Nb  Nb11  1  0.904  0.128  0.299  1.0
  N  N12  1  0.001  0.099  0.841  1.0
  N  N13  1  0.999  0.901  0.159  1.0
  N  N14  1  0.737  0.747  0.564  1.0
  N  N15  1  0.263  0.253  0.436  1.0
  N  N16  1  0.771  0.509  0.912  1.0
  N  N17  1  0.229  0.491  0.088  1.0
  N  N18  1  0.401  0.964  0.649  1.0
  N  N19  1  0.599  0.036  0.351  1.0
  N  N20  1  0.175  0.656  0.768  1.0
  N  N21  1  0.825  0.344  0.232  1.0
[/CIF]
.