The material described by V2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. V(1) is bonded in a 3-coordinate geometry to three equivalent Ga(1) and three equivalent N(1) atoms. Ga(1) is bonded to six equivalent V(1) and six equivalent Ga(1) atoms to form distorted GaV6Ga6 cuboctahedra that share corners with six equivalent Ga(1)V6Ga6 cuboctahedra, corners with six equivalent N(1)V6 octahedra, edges with six equivalent Ga(1)V6Ga6 cuboctahedra, edges with six equivalent N(1)V6 octahedra, and faces with six equivalent Ga(1)V6Ga6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. N(1) is bonded to six equivalent V(1) atoms to form NV6 octahedra that share corners with six equivalent Ga(1)V6Ga6 cuboctahedra, edges with six equivalent Ga(1)V6Ga6 cuboctahedra, and edges with six equivalent N(1)V6 octahedra. is represented by the CIF card [CIF]
data_V2GaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.908
_cell_length_b   2.908
_cell_length_c   12.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   94.098
_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
  V  V0  1  0.667  0.333  0.586  1.0
  V  V1  1  0.333  0.667  0.414  1.0
  V  V2  1  0.333  0.667  0.086  1.0
  V  V3  1  0.667  0.333  0.914  1.0
  Ga  Ga4  1  0.667  0.333  0.250  1.0
  Ga  Ga5  1  0.333  0.667  0.750  1.0
  N  N6  1  0.000  0.000  0.500  1.0
  N  N7  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by V2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. V(1) is bonded in a 3-coordinate geometry to three equivalent Ga(1) and three equivalent N(1) atoms. Ga(1) is bonded to six equivalent V(1) and six equivalent Ga(1) atoms to form distorted GaV6Ga6 cuboctahedra that share corners with six equivalent Ga(1)V6Ga6 cuboctahedra, corners with six equivalent N(1)V6 octahedra, edges with six equivalent Ga(1)V6Ga6 cuboctahedra, edges with six equivalent N(1)V6 octahedra, and faces with six equivalent Ga(1)V6Ga6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. N(1) is bonded to six equivalent V(1) atoms to form NV6 octahedra that share corners with six equivalent Ga(1)V6Ga6 cuboctahedra, edges with six equivalent Ga(1)V6Ga6 cuboctahedra, and edges with six equivalent N(1)V6 octahedra. is represented by the CIF card [CIF]
data_V2GaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.908
_cell_length_b   2.908
_cell_length_c   12.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   94.098
_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
  V  V0  1  0.667  0.333  0.586  1.0
  V  V1  1  0.333  0.667  0.414  1.0
  V  V2  1  0.333  0.667  0.086  1.0
  V  V3  1  0.667  0.333  0.914  1.0
  Ga  Ga4  1  0.667  0.333  0.250  1.0
  Ga  Ga5  1  0.333  0.667  0.750  1.0
  N  N6  1  0.000  0.000  0.500  1.0
  N  N7  1  0.000  0.000  0.000  1.0
[/CIF]
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