The material described by Zr4Ni3As8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to two equivalent Ni(2), two equivalent As(3), two equivalent As(4), and four equivalent As(1) atoms. In the second Zr site, Zr(2) is bonded to four equivalent Ni(1,3); two equivalent As(3); two equivalent As(4); and four equivalent As(2) atoms to form distorted ZrNi4As8 cuboctahedra that share corners with four equivalent Zr(2)Ni4As8 cuboctahedra; corners with eight equivalent Ni(1,3)Zr4As4 tetrahedra; edges with four equivalent Zr(2)Ni4As8 cuboctahedra; edges with four equivalent Ni(1,3)Zr4As4 tetrahedra; and faces with four equivalent Zr(2)Ni4As8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1,3) is bonded to four equivalent Zr(2) and four equivalent As(2) atoms to form distorted NiZr4As4 tetrahedra that share corners with eight equivalent Zr(2)Ni4As8 cuboctahedra; edges with four equivalent Zr(2)Ni4As8 cuboctahedra; edges with four equivalent Ni(1,3)Zr4As4 tetrahedra; and faces with four equivalent Ni(1,3)Zr4As4 tetrahedra. In the second Ni site, Ni(2) is bonded to four equivalent Zr(1) and four equivalent As(1) atoms to form distorted edge-sharing NiZr4As4 tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to four equivalent Zr(1) and two equivalent Ni(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Ni(1,3) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent As(4) atoms. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent As(3) atoms. is represented by the CIF card [CIF]
data_Zr4Ni3As8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.806
_cell_length_b   3.806
_cell_length_c   17.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.703
_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  0.500  0.000  0.123  1.0
  Zr  Zr1  1  0.500  0.000  0.634  1.0
  Zr  Zr2  1  0.000  0.500  0.877  1.0
  Zr  Zr3  1  0.000  0.500  0.366  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  As  As7  1  0.500  0.000  0.930  1.0
  As  As8  1  0.500  0.000  0.420  1.0
  As  As9  1  0.000  0.500  0.070  1.0
  As  As10  1  0.000  0.500  0.580  1.0
  As  As11  1  0.500  0.500  0.755  1.0
  As  As12  1  0.500  0.500  0.245  1.0
  As  As13  1  0.000  0.000  0.755  1.0
  As  As14  1  0.000  0.000  0.245  1.0
[/CIF]
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The material described by Zr4Ni3As8 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to two equivalent Ni(2), two equivalent As(3), two equivalent As(4), and four equivalent As(1) atoms. In the second Zr site, Zr(2) is bonded to four equivalent Ni(1,3); two equivalent As(3); two equivalent As(4); and four equivalent As(2) atoms to form distorted ZrNi4As8 cuboctahedra that share corners with four equivalent Zr(2)Ni4As8 cuboctahedra; corners with eight equivalent Ni(1,3)Zr4As4 tetrahedra; edges with four equivalent Zr(2)Ni4As8 cuboctahedra; edges with four equivalent Ni(1,3)Zr4As4 tetrahedra; and faces with four equivalent Zr(2)Ni4As8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1,3) is bonded to four equivalent Zr(2) and four equivalent As(2) atoms to form distorted NiZr4As4 tetrahedra that share corners with eight equivalent Zr(2)Ni4As8 cuboctahedra; edges with four equivalent Zr(2)Ni4As8 cuboctahedra; edges with four equivalent Ni(1,3)Zr4As4 tetrahedra; and faces with four equivalent Ni(1,3)Zr4As4 tetrahedra. In the second Ni site, Ni(2) is bonded to four equivalent Zr(1) and four equivalent As(1) atoms to form distorted edge-sharing NiZr4As4 tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to four equivalent Zr(1) and two equivalent Ni(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Ni(1,3) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent As(4) atoms. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent As(3) atoms. is represented by the CIF card [CIF]
data_Zr4Ni3As8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.806
_cell_length_b   3.806
_cell_length_c   17.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.703
_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  0.500  0.000  0.123  1.0
  Zr  Zr1  1  0.500  0.000  0.634  1.0
  Zr  Zr2  1  0.000  0.500  0.877  1.0
  Zr  Zr3  1  0.000  0.500  0.366  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  As  As7  1  0.500  0.000  0.930  1.0
  As  As8  1  0.500  0.000  0.420  1.0
  As  As9  1  0.000  0.500  0.070  1.0
  As  As10  1  0.000  0.500  0.580  1.0
  As  As11  1  0.500  0.500  0.755  1.0
  As  As12  1  0.500  0.500  0.245  1.0
  As  As13  1  0.000  0.000  0.755  1.0
  As  As14  1  0.000  0.000  0.245  1.0
[/CIF]
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