The material structure described by VMn4N4 crystallizes in the triclinic P-1 space group. V(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Mn site, Mn(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MnN5 square pyramids. In the fourth Mn site, Mn(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MnN5 square pyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one V(1), one Mn(1), two equivalent Mn(3), and two equivalent Mn(4) atoms to form NMn5V octahedra that share corners with two equivalent N(3)Mn5V octahedra, corners with two equivalent N(4)Mn5V octahedra, corners with two equivalent N(2)Mn3V tetrahedra, edges with two equivalent N(1)Mn5V octahedra, edges with two equivalent N(3)Mn5V octahedra, and edges with four equivalent N(4)Mn5V octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second N site, N(2) is bonded to one V(1), one Mn(1), and two equivalent Mn(2) atoms to form NMn3V tetrahedra that share corners with two equivalent N(1)Mn5V octahedra, corners with two equivalent N(4)Mn5V octahedra, corners with six equivalent N(3)Mn5V octahedra, and  an edgeedge with one N(2)Mn3V tetrahedra. The corner-sharing octahedral tilt angles range from 54-69°. In the third N site, N(3) is bonded to one V(1), one Mn(1), one Mn(3), one Mn(4), and two equivalent Mn(2) atoms to form NMn5V octahedra that share corners with two equivalent N(1)Mn5V octahedra, corners with six equivalent N(2)Mn3V tetrahedra,  an edgeedge with one N(3)Mn5V octahedra, edges with two equivalent N(1)Mn5V octahedra, and edges with three equivalent N(4)Mn5V octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth N site, N(4) is bonded to one V(1), one Mn(1), two equivalent Mn(3), and two equivalent Mn(4) atoms to form NMn5V octahedra that share corners with two equivalent N(1)Mn5V octahedra, corners with two equivalent N(2)Mn3V tetrahedra, edges with two equivalent N(4)Mn5V octahedra, edges with three equivalent N(3)Mn5V octahedra, and edges with four equivalent N(1)Mn5V octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the CIF card [CIF]
data_Mn4VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.962
_cell_length_b   4.961
_cell_length_c   7.692
_cell_angle_alpha   72.226
_cell_angle_beta   84.604
_cell_angle_gamma   70.002
_symmetry_Int_Tables_number   1
_cell_volume   169.448
_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
  Mn  Mn0  1  0.737  0.627  0.216  1.0
  Mn  Mn1  1  0.263  0.373  0.784  1.0
  Mn  Mn2  1  0.741  0.260  1.000  1.0
  Mn  Mn3  1  0.259  0.740  0.000  1.0
  Mn  Mn4  1  0.754  0.451  0.601  1.0
  Mn  Mn5  1  0.246  0.549  0.399  1.0
  Mn  Mn6  1  0.250  0.953  0.605  1.0
  Mn  Mn7  1  0.750  0.047  0.395  1.0
  V  V8  1  0.743  0.851  0.781  1.0
  V  V9  1  0.257  0.149  0.219  1.0
  N  N10  1  0.002  0.705  0.597  1.0
  N  N11  1  0.998  0.295  0.403  1.0
  N  N12  1  0.853  0.849  0.006  1.0
  N  N13  1  0.147  0.151  0.994  1.0
  N  N14  1  0.501  0.596  0.812  1.0
  N  N15  1  0.499  0.404  0.188  1.0
  N  N16  1  0.498  0.799  0.398  1.0
  N  N17  1  0.502  0.201  0.602  1.0
[/CIF]
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The material structure described by VMn4N4 crystallizes in the triclinic P-1 space group. V(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Mn site, Mn(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MnN5 square pyramids. In the fourth Mn site, Mn(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MnN5 square pyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one V(1), one Mn(1), two equivalent Mn(3), and two equivalent Mn(4) atoms to form NMn5V octahedra that share corners with two equivalent N(3)Mn5V octahedra, corners with two equivalent N(4)Mn5V octahedra, corners with two equivalent N(2)Mn3V tetrahedra, edges with two equivalent N(1)Mn5V octahedra, edges with two equivalent N(3)Mn5V octahedra, and edges with four equivalent N(4)Mn5V octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second N site, N(2) is bonded to one V(1), one Mn(1), and two equivalent Mn(2) atoms to form NMn3V tetrahedra that share corners with two equivalent N(1)Mn5V octahedra, corners with two equivalent N(4)Mn5V octahedra, corners with six equivalent N(3)Mn5V octahedra, and  an edgeedge with one N(2)Mn3V tetrahedra. The corner-sharing octahedral tilt angles range from 54-69°. In the third N site, N(3) is bonded to one V(1), one Mn(1), one Mn(3), one Mn(4), and two equivalent Mn(2) atoms to form NMn5V octahedra that share corners with two equivalent N(1)Mn5V octahedra, corners with six equivalent N(2)Mn3V tetrahedra,  an edgeedge with one N(3)Mn5V octahedra, edges with two equivalent N(1)Mn5V octahedra, and edges with three equivalent N(4)Mn5V octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth N site, N(4) is bonded to one V(1), one Mn(1), two equivalent Mn(3), and two equivalent Mn(4) atoms to form NMn5V octahedra that share corners with two equivalent N(1)Mn5V octahedra, corners with two equivalent N(2)Mn3V tetrahedra, edges with two equivalent N(4)Mn5V octahedra, edges with three equivalent N(3)Mn5V octahedra, and edges with four equivalent N(1)Mn5V octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the CIF card [CIF]
data_Mn4VN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.962
_cell_length_b   4.961
_cell_length_c   7.692
_cell_angle_alpha   72.226
_cell_angle_beta   84.604
_cell_angle_gamma   70.002
_symmetry_Int_Tables_number   1
_cell_volume   169.448
_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
  Mn  Mn0  1  0.737  0.627  0.216  1.0
  Mn  Mn1  1  0.263  0.373  0.784  1.0
  Mn  Mn2  1  0.741  0.260  1.000  1.0
  Mn  Mn3  1  0.259  0.740  0.000  1.0
  Mn  Mn4  1  0.754  0.451  0.601  1.0
  Mn  Mn5  1  0.246  0.549  0.399  1.0
  Mn  Mn6  1  0.250  0.953  0.605  1.0
  Mn  Mn7  1  0.750  0.047  0.395  1.0
  V  V8  1  0.743  0.851  0.781  1.0
  V  V9  1  0.257  0.149  0.219  1.0
  N  N10  1  0.002  0.705  0.597  1.0
  N  N11  1  0.998  0.295  0.403  1.0
  N  N12  1  0.853  0.849  0.006  1.0
  N  N13  1  0.147  0.151  0.994  1.0
  N  N14  1  0.501  0.596  0.812  1.0
  N  N15  1  0.499  0.404  0.188  1.0
  N  N16  1  0.498  0.799  0.398  1.0
  N  N17  1  0.502  0.201  0.602  1.0
[/CIF]
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