The material structure described by Ba2SbN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(3) and three equivalent N(2) atoms to form distorted BaN5 trigonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids, corners with five equivalent Sb(1)N4 tetrahedra, corners with two equivalent Ba(1)N5 trigonal bipyramids, edges with four equivalent Ba(2)N7 pentagonal bipyramids, and edges with three equivalent Ba(1)N5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one N(1), one N(4), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids,  a cornercorner with one Sb(1)N4 tetrahedra, corners with four equivalent Ba(1)N5 trigonal bipyramids, edges with three equivalent Ba(2)N7 pentagonal bipyramids, edges with four equivalent Sb(1)N4 tetrahedra, and edges with four equivalent Ba(1)N5 trigonal bipyramids. Sb(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form SbN4 tetrahedra that share  a cornercorner with one Ba(2)N7 pentagonal bipyramid, corners with two equivalent Sb(1)N4 tetrahedra, corners with five equivalent Ba(1)N5 trigonal bipyramids, and edges with four equivalent Ba(2)N7 pentagonal bipyramids. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Sb(1) atoms. In the second N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Sb(1) atoms. In the third N site, N(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing NBa5Sb octahedra. The corner-sharing octahedral tilt angles range from 13-53°. In the fourth N site, N(3) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing NBa5Sb octahedra. The corner-sharing octahedral tilt angles range from 13-53°. is represented by the CIF card [CIF]
data_Ba2SbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.852
_cell_length_b   12.226
_cell_length_c   13.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.014
_cell_angle_gamma   153.151
_symmetry_Int_Tables_number   1
_cell_volume   500.322
_cell_formula_units_Z   4
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  0.500  0.046  0.857  1.0
  Ba  Ba1  1  0.500  0.547  0.643  1.0
  Ba  Ba2  1  0.500  0.954  0.143  1.0
  Ba  Ba3  1  0.500  0.453  0.357  1.0
  Ba  Ba4  1  0.500  0.865  0.577  1.0
  Ba  Ba5  1  0.500  0.365  0.923  1.0
  Ba  Ba6  1  0.500  0.135  0.423  1.0
  Ba  Ba7  1  0.500  0.635  0.077  1.0
  Sb  Sb8  1  0.501  0.246  0.663  1.0
  Sb  Sb9  1  0.499  0.746  0.837  1.0
  Sb  Sb10  1  0.499  0.754  0.337  1.0
  Sb  Sb11  1  0.501  0.254  0.163  1.0
  N  N12  1  0.000  0.556  0.750  1.0
  N  N13  1  0.000  0.444  0.250  1.0
  N  N14  1  0.502  0.084  0.642  1.0
  N  N15  1  0.498  0.582  0.858  1.0
  N  N16  1  0.498  0.916  0.358  1.0
  N  N17  1  0.502  0.418  0.142  1.0
  N  N18  1  0.499  0.154  0.042  1.0
  N  N19  1  0.501  0.655  0.458  1.0
  N  N20  1  0.501  0.846  0.958  1.0
  N  N21  1  0.499  0.345  0.542  1.0
  N  N22  1  0.000  0.055  0.750  1.0
  N  N23  1  0.000  0.945  0.250  1.0
[/CIF]
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The material structure described by Ba2SbN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(3) and three equivalent N(2) atoms to form distorted BaN5 trigonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids, corners with five equivalent Sb(1)N4 tetrahedra, corners with two equivalent Ba(1)N5 trigonal bipyramids, edges with four equivalent Ba(2)N7 pentagonal bipyramids, and edges with three equivalent Ba(1)N5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one N(1), one N(4), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids,  a cornercorner with one Sb(1)N4 tetrahedra, corners with four equivalent Ba(1)N5 trigonal bipyramids, edges with three equivalent Ba(2)N7 pentagonal bipyramids, edges with four equivalent Sb(1)N4 tetrahedra, and edges with four equivalent Ba(1)N5 trigonal bipyramids. Sb(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form SbN4 tetrahedra that share  a cornercorner with one Ba(2)N7 pentagonal bipyramid, corners with two equivalent Sb(1)N4 tetrahedra, corners with five equivalent Ba(1)N5 trigonal bipyramids, and edges with four equivalent Ba(2)N7 pentagonal bipyramids. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Sb(1) atoms. In the second N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Sb(1) atoms. In the third N site, N(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing NBa5Sb octahedra. The corner-sharing octahedral tilt angles range from 13-53°. In the fourth N site, N(3) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing NBa5Sb octahedra. The corner-sharing octahedral tilt angles range from 13-53°. is represented by the CIF card [CIF]
data_Ba2SbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.852
_cell_length_b   12.226
_cell_length_c   13.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.014
_cell_angle_gamma   153.151
_symmetry_Int_Tables_number   1
_cell_volume   500.322
_cell_formula_units_Z   4
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  0.500  0.046  0.857  1.0
  Ba  Ba1  1  0.500  0.547  0.643  1.0
  Ba  Ba2  1  0.500  0.954  0.143  1.0
  Ba  Ba3  1  0.500  0.453  0.357  1.0
  Ba  Ba4  1  0.500  0.865  0.577  1.0
  Ba  Ba5  1  0.500  0.365  0.923  1.0
  Ba  Ba6  1  0.500  0.135  0.423  1.0
  Ba  Ba7  1  0.500  0.635  0.077  1.0
  Sb  Sb8  1  0.501  0.246  0.663  1.0
  Sb  Sb9  1  0.499  0.746  0.837  1.0
  Sb  Sb10  1  0.499  0.754  0.337  1.0
  Sb  Sb11  1  0.501  0.254  0.163  1.0
  N  N12  1  0.000  0.556  0.750  1.0
  N  N13  1  0.000  0.444  0.250  1.0
  N  N14  1  0.502  0.084  0.642  1.0
  N  N15  1  0.498  0.582  0.858  1.0
  N  N16  1  0.498  0.916  0.358  1.0
  N  N17  1  0.502  0.418  0.142  1.0
  N  N18  1  0.499  0.154  0.042  1.0
  N  N19  1  0.501  0.655  0.458  1.0
  N  N20  1  0.501  0.846  0.958  1.0
  N  N21  1  0.499  0.345  0.542  1.0
  N  N22  1  0.000  0.055  0.750  1.0
  N  N23  1  0.000  0.945  0.250  1.0
[/CIF]
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