data_Zr5V4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5V4
_chemical_formula_sum   'Zr10 V8'
_cell_volume   343.38
_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
  Zr  Zr8  1  0.38  0.0  0.36  1.0
  Zr  Zr9  1  0.81  0.06  0.36  1.0
  Zr  Zr10  1  0.94  0.09  0.36  1.0
  Zr  Zr11  1  0.88  0.0  0.45  1.0
  Zr  Zr12  1  0.06  0.09  0.45  1.0
  Zr  Zr13  1  0.19  0.06  0.45  1.0
  Zr  Zr14  1  0.0  0.77  0.9  1.0
  Zr  Zr15  1  0.13  0.38  0.0  1.0
  Zr  Zr16  1  0.13  0.38  0.9  1.0
  Zr  Zr17  1  0.0  0.77  0.0  1.0
  V  V0  1  0.0  0.0  0.9  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.23  0.0  0.36  1.0
  V  V3  1  0.38  0.53  0.36  1.0
  V  V4  1  0.51  0.62  0.36  1.0
  V  V5  1  0.03  0.0  0.45  1.0
  V  V6  1  0.49  0.62  0.45  1.0
  V  V7  1  0.62  0.53  0.45  1.0

data_Zr5V4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   8.26
_cell_length_c   8.26
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5V4
_chemical_formula_sum   'Zr10 V8'
_cell_volume   343.38
_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
  Zr  Zr0  1  0.0  0.0  0.77  1.0
  Zr  Zr1  1  0.0  0.13  0.38  1.0
  Zr  Zr2  1  0.36  0.38  0.0  1.0
  Zr  Zr3  1  0.36  0.81  0.06  1.0
  Zr  Zr4  1  0.36  0.94  0.09  1.0
  Zr  Zr5  1  0.45  0.06  0.09  1.0
  Zr  Zr6  1  0.45  0.19  0.06  1.0
  Zr  Zr7  1  0.45  0.88  0.0  1.0
  Zr  Zr8  1  0.9  0.0  0.77  1.0
  Zr  Zr9  1  0.9  0.13  0.38  1.0
  V  V10  1  0.0  0.0  0.0  1.0
  V  V11  1  0.36  0.23  0.0  1.0
  V  V12  1  0.36  0.38  0.53  1.0
  V  V13  1  0.36  0.51  0.62  1.0
  V  V14  1  0.45  0.03  0.0  1.0
  V  V15  1  0.45  0.49  0.62  1.0
  V  V16  1  0.45  0.62  0.53  1.0
  V  V17  1  0.9  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr V V V V V V V V
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr V V V V V V V V 0 12 o o o 1 3 o o o 1 2 o o o 2 3 o o o 4 15 o o o 5 12 o o o 6 9 o o + 7 8 o o - 10 11 o o + 13 16 o o o 13 14 o o o 14 16 o o o 14 17 o o o 16 17 o o o 
(Zr2V)2ZrV2 is Cubic alpha N2-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2V cluster and one ZrV2 cluster. In the Zr2V cluster, there are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one V(3) atom. The Zr(1)-V(3) bond length is 1.23 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(3) and one Zr(4) atom. The Zr(2)-Zr(3) bond length is 0.98 Å. The Zr(2)-Zr(4) bond length is 1.10 Å. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to one Zr(2), one Zr(4), and one V(2) atom. The Zr(3)-Zr(4) bond length is 0.87 Å. The Zr(3)-V(2) bond length is 2.35 Å. In the fourth Zr site, Zr(4) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(3), and one V(6) atom. The Zr(4)-V(6) bond length is 1.23 Å. In the fifth Zr site, Zr(5) is bonded in a single-bond geometry to one V(6) atom. The Zr(5)-V(6) bond length is 0.66 Å. In the sixth Zr site, Zr(6) is bonded in a distorted bent 120 degrees geometry to one V(3) and one V(6) atom. The Zr(6)-V(3) bond length is 0.94 Å. The Zr(6)-V(6) bond length is 1.18 Å. In the seventh Zr site, Zr(7) is bonded in a distorted L-shaped geometry to one Zr(10) and one V(1) atom. The Zr(7)-Zr(10) bond length is 0.55 Å. The Zr(7)-V(1) bond length is 1.90 Å. In the eighth Zr site, Zr(10) is bonded in a distorted L-shaped geometry to one Zr(7) and one V(2) atom. The Zr(10)-V(2) bond length is 1.90 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one Zr(7) and one V(2) atom. The V(1)-V(2) bond length is 0.55 Å. In the second V site, V(2) is bonded in a 3-coordinate geometry to one Zr(10), one Zr(3), and one V(1) atom. In the third V site, V(3) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(6) atom. In the fourth V site, V(6) is bonded in a single-bond geometry to one Zr(4), one Zr(5), and one Zr(6) atom. In the ZrV2 cluster, there are two inequivalent Zr sites. In the first Zr site, Zr(8) is bonded in a 1-coordinate geometry to one Zr(9) and one V(4) atom. The Zr(8)-Zr(9) bond length is 0.55 Å. The Zr(8)-V(4) bond length is 2.76 Å. In the second Zr site, Zr(9) is bonded in a distorted single-bond geometry to one Zr(8) atom. There are four inequivalent V sites. In the first V site, V(4) is bonded in a 3-coordinate geometry to one Zr(8), one V(5), and one V(7) atom. The V(4)-V(5) bond length is 0.96 Å. The V(4)-V(7) bond length is 0.97 Å. In the second V site, V(5) is bonded in a single-bond geometry to one V(4), one V(7), and one V(8) atom. The V(5)-V(7) bond length is 0.60 Å. The V(5)-V(8) bond length is 1.48 Å. In the third V site, V(7) is bonded in a single-bond geometry to one V(4) and one V(5) atom. In the fourth V site, V(8) is bonded in a 1-coordinate geometry to one V(5) atom.