The material described by Na3V6N11 crystallizes in the tetragonal P4bm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one N(4), two equivalent N(1), and four equivalent N(2) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent N(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form corner-sharing VN4 tetrahedra. In the second V site, V(2) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form corner-sharing VN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second N site, N(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent V(2) atoms. In the third N site, N(1) is bonded to one Na(1), one Na(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing NNa2V2 trigonal pyramids. In the fourth N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Na(2), two equivalent Na(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3V6N11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.569
_cell_length_b   10.569
_cell_length_c   5.179
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   578.572
_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
  Na  Na0  1  0.324  0.824  0.987  1.0
  Na  Na1  1  0.676  0.176  0.987  1.0
  Na  Na2  1  0.176  0.324  0.987  1.0
  Na  Na3  1  0.824  0.676  0.987  1.0
  Na  Na4  1  0.500  0.500  0.991  1.0
  Na  Na5  1  0.000  0.000  0.991  1.0
  V  V6  1  0.425  0.288  0.536  1.0
  V  V7  1  0.575  0.712  0.536  1.0
  V  V8  1  0.075  0.788  0.536  1.0
  V  V9  1  0.925  0.212  0.536  1.0
  V  V10  1  0.288  0.575  0.536  1.0
  V  V11  1  0.712  0.425  0.536  1.0
  V  V12  1  0.788  0.925  0.536  1.0
  V  V13  1  0.212  0.075  0.536  1.0
  V  V14  1  0.881  0.381  0.055  1.0
  V  V15  1  0.119  0.619  0.055  1.0
  V  V16  1  0.619  0.881  0.055  1.0
  V  V17  1  0.381  0.119  0.055  1.0
  N  N18  1  0.324  0.417  0.626  1.0
  N  N19  1  0.676  0.583  0.626  1.0
  N  N20  1  0.176  0.917  0.626  1.0
  N  N21  1  0.824  0.083  0.626  1.0
  N  N22  1  0.417  0.676  0.626  1.0
  N  N23  1  0.583  0.324  0.626  1.0
  N  N24  1  0.917  0.824  0.626  1.0
  N  N25  1  0.083  0.176  0.626  1.0
  N  N26  1  0.428  0.267  0.190  1.0
  N  N27  1  0.572  0.733  0.190  1.0
  N  N28  1  0.072  0.767  0.190  1.0
  N  N29  1  0.928  0.233  0.190  1.0
  N  N30  1  0.267  0.572  0.190  1.0
  N  N31  1  0.733  0.428  0.190  1.0
  N  N32  1  0.767  0.928  0.190  1.0
  N  N33  1  0.233  0.072  0.190  1.0
  N  N34  1  0.855  0.355  0.699  1.0
  N  N35  1  0.145  0.645  0.699  1.0
  N  N36  1  0.645  0.855  0.699  1.0
  N  N37  1  0.355  0.145  0.699  1.0
  N  N38  1  0.500  0.000  0.088  1.0
  N  N39  1  0.000  0.500  0.088  1.0
[/CIF]
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The material described by Na3V6N11 crystallizes in the tetragonal P4bm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one N(4), two equivalent N(1), and four equivalent N(2) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent N(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form corner-sharing VN4 tetrahedra. In the second V site, V(2) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form corner-sharing VN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second N site, N(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent V(2) atoms. In the third N site, N(1) is bonded to one Na(1), one Na(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing NNa2V2 trigonal pyramids. In the fourth N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Na(2), two equivalent Na(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3V6N11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.569
_cell_length_b   10.569
_cell_length_c   5.179
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   578.572
_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
  Na  Na0  1  0.324  0.824  0.987  1.0
  Na  Na1  1  0.676  0.176  0.987  1.0
  Na  Na2  1  0.176  0.324  0.987  1.0
  Na  Na3  1  0.824  0.676  0.987  1.0
  Na  Na4  1  0.500  0.500  0.991  1.0
  Na  Na5  1  0.000  0.000  0.991  1.0
  V  V6  1  0.425  0.288  0.536  1.0
  V  V7  1  0.575  0.712  0.536  1.0
  V  V8  1  0.075  0.788  0.536  1.0
  V  V9  1  0.925  0.212  0.536  1.0
  V  V10  1  0.288  0.575  0.536  1.0
  V  V11  1  0.712  0.425  0.536  1.0
  V  V12  1  0.788  0.925  0.536  1.0
  V  V13  1  0.212  0.075  0.536  1.0
  V  V14  1  0.881  0.381  0.055  1.0
  V  V15  1  0.119  0.619  0.055  1.0
  V  V16  1  0.619  0.881  0.055  1.0
  V  V17  1  0.381  0.119  0.055  1.0
  N  N18  1  0.324  0.417  0.626  1.0
  N  N19  1  0.676  0.583  0.626  1.0
  N  N20  1  0.176  0.917  0.626  1.0
  N  N21  1  0.824  0.083  0.626  1.0
  N  N22  1  0.417  0.676  0.626  1.0
  N  N23  1  0.583  0.324  0.626  1.0
  N  N24  1  0.917  0.824  0.626  1.0
  N  N25  1  0.083  0.176  0.626  1.0
  N  N26  1  0.428  0.267  0.190  1.0
  N  N27  1  0.572  0.733  0.190  1.0
  N  N28  1  0.072  0.767  0.190  1.0
  N  N29  1  0.928  0.233  0.190  1.0
  N  N30  1  0.267  0.572  0.190  1.0
  N  N31  1  0.733  0.428  0.190  1.0
  N  N32  1  0.767  0.928  0.190  1.0
  N  N33  1  0.233  0.072  0.190  1.0
  N  N34  1  0.855  0.355  0.699  1.0
  N  N35  1  0.145  0.645  0.699  1.0
  N  N36  1  0.645  0.855  0.699  1.0
  N  N37  1  0.355  0.145  0.699  1.0
  N  N38  1  0.500  0.000  0.088  1.0
  N  N39  1  0.000  0.500  0.088  1.0
[/CIF]
.