The compound described by ZrRuAs crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 11-coordinate geometry to six equivalent Ru(1), one As(1), and four equivalent As(2) atoms. Ru(1) is bonded to six equivalent Zr(1), two equivalent Ru(1), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted corner, edge, and face-sharing RuZr6As4Ru2 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Ru(1) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to six equivalent Zr(1) and three equivalent Ru(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.601
_cell_length_b   6.601
_cell_length_c   3.919
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   147.899
_cell_formula_units_Z   3
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  0.418  0.418  0.500  1.0
  Zr  Zr1  1  0.582  0.000  0.500  1.0
  Zr  Zr2  1  0.000  0.582  0.500  1.0
  As  As3  1  0.000  0.000  0.500  1.0
  As  As4  1  0.667  0.333  0.000  1.0
  As  As5  1  0.333  0.667  0.000  1.0
  Ru  Ru6  1  0.000  0.244  0.000  1.0
  Ru  Ru7  1  0.244  0.000  0.000  1.0
  Ru  Ru8  1  0.756  0.756  0.000  1.0
[/CIF]
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The compound described by ZrRuAs crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 11-coordinate geometry to six equivalent Ru(1), one As(1), and four equivalent As(2) atoms. Ru(1) is bonded to six equivalent Zr(1), two equivalent Ru(1), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted corner, edge, and face-sharing RuZr6As4Ru2 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Ru(1) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to six equivalent Zr(1) and three equivalent Ru(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.601
_cell_length_b   6.601
_cell_length_c   3.919
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   147.899
_cell_formula_units_Z   3
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  0.418  0.418  0.500  1.0
  Zr  Zr1  1  0.582  0.000  0.500  1.0
  Zr  Zr2  1  0.000  0.582  0.500  1.0
  As  As3  1  0.000  0.000  0.500  1.0
  As  As4  1  0.667  0.333  0.000  1.0
  As  As5  1  0.333  0.667  0.000  1.0
  Ru  Ru6  1  0.000  0.244  0.000  1.0
  Ru  Ru7  1  0.244  0.000  0.000  1.0
  Ru  Ru8  1  0.756  0.756  0.000  1.0
[/CIF]
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