The crystal structure described by Ba2VN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(1)N7 pentagonal bipyramids,  a cornercorner with one V(1)N4 tetrahedra, edges with three equivalent Ba(1)N7 pentagonal bipyramids, and edges with four equivalent V(1)N4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to two equivalent N(3) and three equivalent N(2) atoms. V(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form VN4 tetrahedra that share  a cornercorner with one Ba(1)N7 pentagonal bipyramid, corners with two equivalent V(1)N4 tetrahedra, and edges with four equivalent Ba(1)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second N site, N(2) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one V(1) atom to form a mixture of distorted corner and edge-sharing NBa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third N site, N(3) is bonded in a distorted single-bond geometry to two equivalent Ba(2), three equivalent Ba(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2VN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   6.540
_cell_length_c   13.058
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   126.269
_symmetry_Int_Tables_number   1
_cell_volume   450.301
_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  0.859  0.141  0.422  1.0
  Ba  Ba1  1  0.359  0.641  0.078  1.0
  Ba  Ba2  1  0.641  0.359  0.922  1.0
  Ba  Ba3  1  0.141  0.859  0.578  1.0
  Ba  Ba4  1  0.444  0.556  0.645  1.0
  Ba  Ba5  1  0.556  0.444  0.355  1.0
  Ba  Ba6  1  0.056  0.944  0.145  1.0
  Ba  Ba7  1  0.944  0.056  0.855  1.0
  V  V8  1  0.756  0.244  0.668  1.0
  V  V9  1  0.744  0.256  0.168  1.0
  V  V10  1  0.244  0.756  0.332  1.0
  V  V11  1  0.256  0.744  0.832  1.0
  N  N12  1  0.975  0.525  0.750  1.0
  N  N13  1  0.525  0.975  0.250  1.0
  N  N14  1  0.025  0.475  0.250  1.0
  N  N15  1  0.475  0.025  0.750  1.0
  N  N16  1  0.405  0.595  0.866  1.0
  N  N17  1  0.595  0.405  0.134  1.0
  N  N18  1  0.095  0.905  0.366  1.0
  N  N19  1  0.667  0.333  0.558  1.0
  N  N20  1  0.167  0.833  0.942  1.0
  N  N21  1  0.833  0.167  0.058  1.0
  N  N22  1  0.333  0.667  0.442  1.0
  N  N23  1  0.905  0.095  0.634  1.0
[/CIF]
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The crystal structure described by Ba2VN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(1)N7 pentagonal bipyramids,  a cornercorner with one V(1)N4 tetrahedra, edges with three equivalent Ba(1)N7 pentagonal bipyramids, and edges with four equivalent V(1)N4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to two equivalent N(3) and three equivalent N(2) atoms. V(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form VN4 tetrahedra that share  a cornercorner with one Ba(1)N7 pentagonal bipyramid, corners with two equivalent V(1)N4 tetrahedra, and edges with four equivalent Ba(1)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second N site, N(2) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one V(1) atom to form a mixture of distorted corner and edge-sharing NBa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third N site, N(3) is bonded in a distorted single-bond geometry to two equivalent Ba(2), three equivalent Ba(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2VN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   6.540
_cell_length_c   13.058
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   126.269
_symmetry_Int_Tables_number   1
_cell_volume   450.301
_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  0.859  0.141  0.422  1.0
  Ba  Ba1  1  0.359  0.641  0.078  1.0
  Ba  Ba2  1  0.641  0.359  0.922  1.0
  Ba  Ba3  1  0.141  0.859  0.578  1.0
  Ba  Ba4  1  0.444  0.556  0.645  1.0
  Ba  Ba5  1  0.556  0.444  0.355  1.0
  Ba  Ba6  1  0.056  0.944  0.145  1.0
  Ba  Ba7  1  0.944  0.056  0.855  1.0
  V  V8  1  0.756  0.244  0.668  1.0
  V  V9  1  0.744  0.256  0.168  1.0
  V  V10  1  0.244  0.756  0.332  1.0
  V  V11  1  0.256  0.744  0.832  1.0
  N  N12  1  0.975  0.525  0.750  1.0
  N  N13  1  0.525  0.975  0.250  1.0
  N  N14  1  0.025  0.475  0.250  1.0
  N  N15  1  0.475  0.025  0.750  1.0
  N  N16  1  0.405  0.595  0.866  1.0
  N  N17  1  0.595  0.405  0.134  1.0
  N  N18  1  0.095  0.905  0.366  1.0
  N  N19  1  0.667  0.333  0.558  1.0
  N  N20  1  0.167  0.833  0.942  1.0
  N  N21  1  0.833  0.167  0.058  1.0
  N  N22  1  0.333  0.667  0.442  1.0
  N  N23  1  0.905  0.095  0.634  1.0
[/CIF]
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