The material described by Zr2V3Ru crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent V(1), and three equivalent Ru(1) atoms. V(1) is bonded to six equivalent Zr(1), four equivalent V(1), and two equivalent Ru(1) atoms to form distorted VZr6V4Ru2 cuboctahedra that share corners with four equivalent Ru(1)Zr6V6 cuboctahedra, corners with fourteen equivalent V(1)Zr6V4Ru2 cuboctahedra, edges with six equivalent V(1)Zr6V4Ru2 cuboctahedra, faces with six equivalent Ru(1)Zr6V6 cuboctahedra, and faces with twelve equivalent V(1)Zr6V4Ru2 cuboctahedra. Ru(1) is bonded to six equivalent Zr(1) and six equivalent V(1) atoms to form RuZr6V6 cuboctahedra that share corners with twelve equivalent V(1)Zr6V4Ru2 cuboctahedra, edges with six equivalent Ru(1)Zr6V6 cuboctahedra, faces with two equivalent Ru(1)Zr6V6 cuboctahedra, and faces with eighteen equivalent V(1)Zr6V4Ru2 cuboctahedra. is represented by the CIF card [CIF]
data_Zr2V3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   5.283
_cell_length_c   8.189
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   197.933
_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  0.333  0.667  0.440  1.0
  Zr  Zr1  1  0.667  0.333  0.560  1.0
  Zr  Zr2  1  0.667  0.333  0.940  1.0
  Zr  Zr3  1  0.333  0.667  0.060  1.0
  V  V4  1  0.831  0.169  0.250  1.0
  V  V5  1  0.831  0.662  0.250  1.0
  V  V6  1  0.338  0.169  0.250  1.0
  V  V7  1  0.169  0.831  0.750  1.0
  V  V8  1  0.169  0.338  0.750  1.0
  V  V9  1  0.662  0.831  0.750  1.0
  Ru  Ru10  1  0.000  0.000  0.500  1.0
  Ru  Ru11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Zr2V3Ru crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent V(1), and three equivalent Ru(1) atoms. V(1) is bonded to six equivalent Zr(1), four equivalent V(1), and two equivalent Ru(1) atoms to form distorted VZr6V4Ru2 cuboctahedra that share corners with four equivalent Ru(1)Zr6V6 cuboctahedra, corners with fourteen equivalent V(1)Zr6V4Ru2 cuboctahedra, edges with six equivalent V(1)Zr6V4Ru2 cuboctahedra, faces with six equivalent Ru(1)Zr6V6 cuboctahedra, and faces with twelve equivalent V(1)Zr6V4Ru2 cuboctahedra. Ru(1) is bonded to six equivalent Zr(1) and six equivalent V(1) atoms to form RuZr6V6 cuboctahedra that share corners with twelve equivalent V(1)Zr6V4Ru2 cuboctahedra, edges with six equivalent Ru(1)Zr6V6 cuboctahedra, faces with two equivalent Ru(1)Zr6V6 cuboctahedra, and faces with eighteen equivalent V(1)Zr6V4Ru2 cuboctahedra. is represented by the CIF card [CIF]
data_Zr2V3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   5.283
_cell_length_c   8.189
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   197.933
_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  0.333  0.667  0.440  1.0
  Zr  Zr1  1  0.667  0.333  0.560  1.0
  Zr  Zr2  1  0.667  0.333  0.940  1.0
  Zr  Zr3  1  0.333  0.667  0.060  1.0
  V  V4  1  0.831  0.169  0.250  1.0
  V  V5  1  0.831  0.662  0.250  1.0
  V  V6  1  0.338  0.169  0.250  1.0
  V  V7  1  0.169  0.831  0.750  1.0
  V  V8  1  0.169  0.338  0.750  1.0
  V  V9  1  0.662  0.831  0.750  1.0
  Ru  Ru10  1  0.000  0.000  0.500  1.0
  Ru  Ru11  1  0.000  0.000  0.000  1.0
[/CIF]
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