The structure described by ZrNb2VC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent C(1) and three equivalent C(4) atoms to form ZrC6 octahedra that share corners with three equivalent Nb(1)C6 octahedra, corners with three equivalent V(1)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, edges with three equivalent V(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form NbC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Nb(2)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Nb(2)C6 octahedra, and edges with six equivalent Nb(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Nb site, Nb(2) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form NbC6 octahedra that share corners with three equivalent Nb(1)C6 octahedra, corners with three equivalent V(1)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, edges with three equivalent V(1)C6 octahedra, and edges with six equivalent Nb(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. V(1) is bonded to three equivalent C(3) and three equivalent C(4) atoms to form VC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Nb(2)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Nb(2)C6 octahedra, and edges with six equivalent V(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are four inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with three equivalent C(2)Nb6 octahedra, corners with three equivalent C(4)Zr3V3 octahedra, edges with three equivalent C(2)Nb6 octahedra, edges with three equivalent C(4)Zr3V3 octahedra, and edges with six equivalent C(1)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form CNb6 octahedra that share corners with three equivalent C(3)Nb3V3 octahedra, corners with three equivalent C(1)Zr3Nb3 octahedra, edges with three equivalent C(3)Nb3V3 octahedra, edges with three equivalent C(1)Zr3Nb3 octahedra, and edges with six equivalent C(2)Nb6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Nb(2) and three equivalent V(1) atoms to form CNb3V3 octahedra that share corners with three equivalent C(2)Nb6 octahedra, corners with three equivalent C(4)Zr3V3 octahedra, edges with three equivalent C(2)Nb6 octahedra, edges with three equivalent C(4)Zr3V3 octahedra, and edges with six equivalent C(3)Nb3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth C site, C(4) is bonded to three equivalent Zr(1) and three equivalent V(1) atoms to form CZr3V3 octahedra that share corners with three equivalent C(3)Nb3V3 octahedra, corners with three equivalent C(1)Zr3Nb3 octahedra, edges with three equivalent C(3)Nb3V3 octahedra, edges with three equivalent C(1)Zr3Nb3 octahedra, and edges with six equivalent C(4)Zr3V3 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_ZrNb2VC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.476
_cell_length_b   10.476
_cell_length_c   10.476
_cell_angle_alpha   17.416
_cell_angle_beta   17.416
_cell_angle_gamma   17.416
_symmetry_Int_Tables_number   1
_cell_volume   89.875
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.122  0.122  0.122  1.0
  Nb  Nb1  1  0.877  0.877  0.877  1.0
  Nb  Nb2  1  0.628  0.628  0.628  1.0
  V  V3  1  0.373  0.373  0.373  1.0
  C  C4  1  0.502  0.502  0.502  1.0
  C  C5  1  0.252  0.252  0.252  1.0
  C  C6  1  0.003  0.003  0.003  1.0
  C  C7  1  0.743  0.743  0.743  1.0
[/CIF]
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The structure described by ZrNb2VC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to three equivalent C(1) and three equivalent C(4) atoms to form ZrC6 octahedra that share corners with three equivalent Nb(1)C6 octahedra, corners with three equivalent V(1)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, edges with three equivalent V(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form NbC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Nb(2)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Nb(2)C6 octahedra, and edges with six equivalent Nb(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Nb site, Nb(2) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form NbC6 octahedra that share corners with three equivalent Nb(1)C6 octahedra, corners with three equivalent V(1)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, edges with three equivalent V(1)C6 octahedra, and edges with six equivalent Nb(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. V(1) is bonded to three equivalent C(3) and three equivalent C(4) atoms to form VC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Nb(2)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Nb(2)C6 octahedra, and edges with six equivalent V(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are four inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with three equivalent C(2)Nb6 octahedra, corners with three equivalent C(4)Zr3V3 octahedra, edges with three equivalent C(2)Nb6 octahedra, edges with three equivalent C(4)Zr3V3 octahedra, and edges with six equivalent C(1)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form CNb6 octahedra that share corners with three equivalent C(3)Nb3V3 octahedra, corners with three equivalent C(1)Zr3Nb3 octahedra, edges with three equivalent C(3)Nb3V3 octahedra, edges with three equivalent C(1)Zr3Nb3 octahedra, and edges with six equivalent C(2)Nb6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Nb(2) and three equivalent V(1) atoms to form CNb3V3 octahedra that share corners with three equivalent C(2)Nb6 octahedra, corners with three equivalent C(4)Zr3V3 octahedra, edges with three equivalent C(2)Nb6 octahedra, edges with three equivalent C(4)Zr3V3 octahedra, and edges with six equivalent C(3)Nb3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth C site, C(4) is bonded to three equivalent Zr(1) and three equivalent V(1) atoms to form CZr3V3 octahedra that share corners with three equivalent C(3)Nb3V3 octahedra, corners with three equivalent C(1)Zr3Nb3 octahedra, edges with three equivalent C(3)Nb3V3 octahedra, edges with three equivalent C(1)Zr3Nb3 octahedra, and edges with six equivalent C(4)Zr3V3 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_ZrNb2VC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.476
_cell_length_b   10.476
_cell_length_c   10.476
_cell_angle_alpha   17.416
_cell_angle_beta   17.416
_cell_angle_gamma   17.416
_symmetry_Int_Tables_number   1
_cell_volume   89.875
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.122  0.122  0.122  1.0
  Nb  Nb1  1  0.877  0.877  0.877  1.0
  Nb  Nb2  1  0.628  0.628  0.628  1.0
  V  V3  1  0.373  0.373  0.373  1.0
  C  C4  1  0.502  0.502  0.502  1.0
  C  C5  1  0.252  0.252  0.252  1.0
  C  C6  1  0.003  0.003  0.003  1.0
  C  C7  1  0.743  0.743  0.743  1.0
[/CIF]
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