The material described by Ba4VN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms to form distorted BaN6 pentagonal pyramids that share corners with two equivalent V(1)N4 tetrahedra, edges with three equivalent Ba(2)N6 pentagonal pyramids, and edges with two equivalent V(1)N4 tetrahedra. In the third Ba site, Ba(3) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 4-coordinate geometry to one N(2), one N(4), and two equivalent N(1) atoms. V(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form VN4 tetrahedra that share corners with two equivalent Ba(2)N6 pentagonal pyramids and edges with two equivalent Ba(2)N6 pentagonal pyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(3), two equivalent Ba(4), and one V(1) atom to form distorted edge-sharing NBa4V trigonal bipyramids. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.288
_cell_length_b   6.780
_cell_length_c   9.966
_cell_angle_alpha   75.354
_cell_angle_beta   69.077
_cell_angle_gamma   69.312
_symmetry_Int_Tables_number   1
_cell_volume   425.800
_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  0.803  0.611  0.145  1.0
  Ba  Ba1  1  0.197  0.389  0.855  1.0
  Ba  Ba2  1  0.680  0.173  0.027  1.0
  Ba  Ba3  1  0.320  0.827  0.973  1.0
  Ba  Ba4  1  0.796  0.411  0.656  1.0
  Ba  Ba5  1  0.204  0.589  0.344  1.0
  Ba  Ba6  1  0.255  0.913  0.555  1.0
  Ba  Ba7  1  0.745  0.087  0.445  1.0
  V  V8  1  0.816  0.822  0.782  1.0
  V  V9  1  0.184  0.178  0.218  1.0
  N  N10  1  0.947  0.755  0.594  1.0
  N  N11  1  0.053  0.245  0.406  1.0
  N  N12  1  0.006  0.858  0.848  1.0
  N  N13  1  0.994  0.142  0.152  1.0
  N  N14  1  0.738  0.587  0.896  1.0
  N  N15  1  0.262  0.413  0.104  1.0
  N  N16  1  0.403  0.938  0.215  1.0
  N  N17  1  0.597  0.062  0.785  1.0
[/CIF]
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The material described by Ba4VN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms to form distorted BaN6 pentagonal pyramids that share corners with two equivalent V(1)N4 tetrahedra, edges with three equivalent Ba(2)N6 pentagonal pyramids, and edges with two equivalent V(1)N4 tetrahedra. In the third Ba site, Ba(3) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 4-coordinate geometry to one N(2), one N(4), and two equivalent N(1) atoms. V(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form VN4 tetrahedra that share corners with two equivalent Ba(2)N6 pentagonal pyramids and edges with two equivalent Ba(2)N6 pentagonal pyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(3), two equivalent Ba(4), and one V(1) atom to form distorted edge-sharing NBa4V trigonal bipyramids. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.288
_cell_length_b   6.780
_cell_length_c   9.966
_cell_angle_alpha   75.354
_cell_angle_beta   69.077
_cell_angle_gamma   69.312
_symmetry_Int_Tables_number   1
_cell_volume   425.800
_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  0.803  0.611  0.145  1.0
  Ba  Ba1  1  0.197  0.389  0.855  1.0
  Ba  Ba2  1  0.680  0.173  0.027  1.0
  Ba  Ba3  1  0.320  0.827  0.973  1.0
  Ba  Ba4  1  0.796  0.411  0.656  1.0
  Ba  Ba5  1  0.204  0.589  0.344  1.0
  Ba  Ba6  1  0.255  0.913  0.555  1.0
  Ba  Ba7  1  0.745  0.087  0.445  1.0
  V  V8  1  0.816  0.822  0.782  1.0
  V  V9  1  0.184  0.178  0.218  1.0
  N  N10  1  0.947  0.755  0.594  1.0
  N  N11  1  0.053  0.245  0.406  1.0
  N  N12  1  0.006  0.858  0.848  1.0
  N  N13  1  0.994  0.142  0.152  1.0
  N  N14  1  0.738  0.587  0.896  1.0
  N  N15  1  0.262  0.413  0.104  1.0
  N  N16  1  0.403  0.938  0.215  1.0
  N  N17  1  0.597  0.062  0.785  1.0
[/CIF]
.