The compound described by Mg2VN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. V(1) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(2), three equivalent Mg(1), and one V(1) atom to form NMg5V octahedra that share corners with two equivalent N(2)Mg4V2 octahedra, corners with two equivalent N(1)Mg5V octahedra, edges with three equivalent N(1)Mg5V octahedra, and edges with five equivalent N(2)Mg4V2 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the second N site, N(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent V(1) atoms to form NMg4V2 octahedra that share corners with two equivalent N(2)Mg4V2 octahedra, corners with two equivalent N(1)Mg5V octahedra, edges with two equivalent N(2)Mg4V2 octahedra, and edges with five equivalent N(1)Mg5V octahedra. The corner-sharing octahedral tilt angles range from 7-17°. is represented by the CIF file [CIF]
data_Mg2VN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.408
_cell_length_b   5.408
_cell_length_c   6.021
_cell_angle_alpha   68.557
_cell_angle_beta   68.557
_cell_angle_gamma   49.029
_symmetry_Int_Tables_number   1
_cell_volume   121.749
_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
  Mg  Mg0  1  0.327  0.327  0.105  1.0
  Mg  Mg1  1  0.673  0.673  0.895  1.0
  Mg  Mg2  1  0.985  0.985  0.252  1.0
  Mg  Mg3  1  0.015  0.015  0.748  1.0
  V  V4  1  0.650  0.650  0.381  1.0
  V  V5  1  0.350  0.350  0.619  1.0
  N  N6  1  0.821  0.821  0.108  1.0
  N  N7  1  0.179  0.179  0.892  1.0
  N  N8  1  0.502  0.502  0.729  1.0
  N  N9  1  0.498  0.498  0.271  1.0
[/CIF]
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The compound described by Mg2VN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. V(1) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(2), three equivalent Mg(1), and one V(1) atom to form NMg5V octahedra that share corners with two equivalent N(2)Mg4V2 octahedra, corners with two equivalent N(1)Mg5V octahedra, edges with three equivalent N(1)Mg5V octahedra, and edges with five equivalent N(2)Mg4V2 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the second N site, N(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent V(1) atoms to form NMg4V2 octahedra that share corners with two equivalent N(2)Mg4V2 octahedra, corners with two equivalent N(1)Mg5V octahedra, edges with two equivalent N(2)Mg4V2 octahedra, and edges with five equivalent N(1)Mg5V octahedra. The corner-sharing octahedral tilt angles range from 7-17°. is represented by the CIF file [CIF]
data_Mg2VN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.408
_cell_length_b   5.408
_cell_length_c   6.021
_cell_angle_alpha   68.557
_cell_angle_beta   68.557
_cell_angle_gamma   49.029
_symmetry_Int_Tables_number   1
_cell_volume   121.749
_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
  Mg  Mg0  1  0.327  0.327  0.105  1.0
  Mg  Mg1  1  0.673  0.673  0.895  1.0
  Mg  Mg2  1  0.985  0.985  0.252  1.0
  Mg  Mg3  1  0.015  0.015  0.748  1.0
  V  V4  1  0.650  0.650  0.381  1.0
  V  V5  1  0.350  0.350  0.619  1.0
  N  N6  1  0.821  0.821  0.108  1.0
  N  N7  1  0.179  0.179  0.892  1.0
  N  N8  1  0.502  0.502  0.729  1.0
  N  N9  1  0.498  0.498  0.271  1.0
[/CIF]
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