The material structure described by ZrV2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent V(1), and nine equivalent V(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent Zr(1) and six equivalent V(2) atoms to form a mixture of face, corner, and edge-sharing VZr6V6 cuboctahedra. In the second V site, V(2) is bonded to six equivalent Zr(1), two equivalent V(1), and four equivalent V(2) atoms to form a mixture of face, corner, and edge-sharing VZr6V6 cuboctahedra. is represented by the CIF file [CIF]
data_ZrV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   5.208
_cell_length_c   8.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   198.668
_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
  Zr  Zr0  1  0.333  0.667  0.436  1.0
  Zr  Zr1  1  0.667  0.333  0.564  1.0
  Zr  Zr2  1  0.667  0.333  0.936  1.0
  Zr  Zr3  1  0.333  0.667  0.064  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  V  V6  1  0.831  0.169  0.250  1.0
  V  V7  1  0.831  0.662  0.250  1.0
  V  V8  1  0.338  0.169  0.250  1.0
  V  V9  1  0.169  0.831  0.750  1.0
  V  V10  1  0.169  0.338  0.750  1.0
  V  V11  1  0.662  0.831  0.750  1.0
[/CIF]
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The material structure described by ZrV2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent V(1), and nine equivalent V(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent Zr(1) and six equivalent V(2) atoms to form a mixture of face, corner, and edge-sharing VZr6V6 cuboctahedra. In the second V site, V(2) is bonded to six equivalent Zr(1), two equivalent V(1), and four equivalent V(2) atoms to form a mixture of face, corner, and edge-sharing VZr6V6 cuboctahedra. is represented by the CIF file [CIF]
data_ZrV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   5.208
_cell_length_c   8.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   198.668
_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
  Zr  Zr0  1  0.333  0.667  0.436  1.0
  Zr  Zr1  1  0.667  0.333  0.564  1.0
  Zr  Zr2  1  0.667  0.333  0.936  1.0
  Zr  Zr3  1  0.333  0.667  0.064  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.000  0.000  0.000  1.0
  V  V6  1  0.831  0.169  0.250  1.0
  V  V7  1  0.831  0.662  0.250  1.0
  V  V8  1  0.338  0.169  0.250  1.0
  V  V9  1  0.169  0.831  0.750  1.0
  V  V10  1  0.169  0.338  0.750  1.0
  V  V11  1  0.662  0.831  0.750  1.0
[/CIF]
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