The material described by Ni4As3S5 is Spinel-like structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent As(1) and three equivalent S(2) atoms to form NiAs3S3 octahedra that share corners with twelve equivalent Ni(2)As2S4 octahedra, corners with three equivalent As(1)Ni3S tetrahedra, and corners with three equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles range from 63-65°. In the second Ni site, Ni(2) is bonded to two equivalent As(1), one S(1), one S(3), and two equivalent S(2) atoms to form NiAs2S4 octahedra that share corners with four equivalent Ni(1)As3S3 octahedra, corners with eight equivalent Ni(2)As2S4 octahedra,  a cornercorner with one S(1)Ni3S tetrahedra,  a cornercorner with one S(3)Ni3S tetrahedra, corners with two equivalent As(1)Ni3S tetrahedra, and corners with two equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles range from 63-66°. As(1) is bonded to one Ni(1), two equivalent Ni(2), and one S(2) atom to form AsNi3S tetrahedra that share  a cornercorner with one Ni(1)As3S3 octahedra, corners with two equivalent Ni(2)As2S4 octahedra, corners with two equivalent S(1)Ni3S tetrahedra, corners with two equivalent S(3)Ni3S tetrahedra, corners with four equivalent As(1)Ni3S tetrahedra, and corners with seven equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ni(2) and one S(3) atom to form distorted SNi3S tetrahedra that share corners with three equivalent Ni(2)As2S4 octahedra, corners with three equivalent S(3)Ni3S tetrahedra, corners with six equivalent As(1)Ni3S tetrahedra, and corners with six equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the second S site, S(2) is bonded to one Ni(1), two equivalent Ni(2), and one As(1) atom to form SNi3As tetrahedra that share  a cornercorner with one Ni(1)As3S3 octahedra, corners with two equivalent Ni(2)As2S4 octahedra, corners with two equivalent S(1)Ni3S tetrahedra, corners with two equivalent S(3)Ni3S tetrahedra, corners with four equivalent S(2)Ni3As tetrahedra, and corners with seven equivalent As(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-80°. In the third S site, S(3) is bonded to three equivalent Ni(2) and one S(1) atom to form distorted SNi3S tetrahedra that share corners with three equivalent Ni(2)As2S4 octahedra, corners with three equivalent S(1)Ni3S tetrahedra, corners with six equivalent As(1)Ni3S tetrahedra, and corners with six equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 76°. is represented by the CIF card [CIF]
data_Ni4As3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.681
_cell_length_b   5.681
_cell_length_c   5.681
_cell_angle_alpha   90.685
_cell_angle_beta   90.685
_cell_angle_gamma   90.685
_symmetry_Int_Tables_number   1
_cell_volume   183.263
_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
  Ni  Ni0  1  0.994  0.994  0.994  1.0
  Ni  Ni1  1  0.496  0.001  0.509  1.0
  Ni  Ni2  1  0.001  0.509  0.496  1.0
  Ni  Ni3  1  0.509  0.496  0.001  1.0
  As  As4  1  0.118  0.380  0.883  1.0
  As  As5  1  0.380  0.883  0.118  1.0
  As  As6  1  0.883  0.118  0.380  1.0
  S  S7  1  0.395  0.395  0.395  1.0
  S  S8  1  0.884  0.617  0.114  1.0
  S  S9  1  0.617  0.114  0.884  1.0
  S  S10  1  0.114  0.884  0.617  1.0
  S  S11  1  0.609  0.609  0.609  1.0
[/CIF]
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The material described by Ni4As3S5 is Spinel-like structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent As(1) and three equivalent S(2) atoms to form NiAs3S3 octahedra that share corners with twelve equivalent Ni(2)As2S4 octahedra, corners with three equivalent As(1)Ni3S tetrahedra, and corners with three equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles range from 63-65°. In the second Ni site, Ni(2) is bonded to two equivalent As(1), one S(1), one S(3), and two equivalent S(2) atoms to form NiAs2S4 octahedra that share corners with four equivalent Ni(1)As3S3 octahedra, corners with eight equivalent Ni(2)As2S4 octahedra,  a cornercorner with one S(1)Ni3S tetrahedra,  a cornercorner with one S(3)Ni3S tetrahedra, corners with two equivalent As(1)Ni3S tetrahedra, and corners with two equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles range from 63-66°. As(1) is bonded to one Ni(1), two equivalent Ni(2), and one S(2) atom to form AsNi3S tetrahedra that share  a cornercorner with one Ni(1)As3S3 octahedra, corners with two equivalent Ni(2)As2S4 octahedra, corners with two equivalent S(1)Ni3S tetrahedra, corners with two equivalent S(3)Ni3S tetrahedra, corners with four equivalent As(1)Ni3S tetrahedra, and corners with seven equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ni(2) and one S(3) atom to form distorted SNi3S tetrahedra that share corners with three equivalent Ni(2)As2S4 octahedra, corners with three equivalent S(3)Ni3S tetrahedra, corners with six equivalent As(1)Ni3S tetrahedra, and corners with six equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the second S site, S(2) is bonded to one Ni(1), two equivalent Ni(2), and one As(1) atom to form SNi3As tetrahedra that share  a cornercorner with one Ni(1)As3S3 octahedra, corners with two equivalent Ni(2)As2S4 octahedra, corners with two equivalent S(1)Ni3S tetrahedra, corners with two equivalent S(3)Ni3S tetrahedra, corners with four equivalent S(2)Ni3As tetrahedra, and corners with seven equivalent As(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-80°. In the third S site, S(3) is bonded to three equivalent Ni(2) and one S(1) atom to form distorted SNi3S tetrahedra that share corners with three equivalent Ni(2)As2S4 octahedra, corners with three equivalent S(1)Ni3S tetrahedra, corners with six equivalent As(1)Ni3S tetrahedra, and corners with six equivalent S(2)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 76°. is represented by the CIF card [CIF]
data_Ni4As3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.681
_cell_length_b   5.681
_cell_length_c   5.681
_cell_angle_alpha   90.685
_cell_angle_beta   90.685
_cell_angle_gamma   90.685
_symmetry_Int_Tables_number   1
_cell_volume   183.263
_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
  Ni  Ni0  1  0.994  0.994  0.994  1.0
  Ni  Ni1  1  0.496  0.001  0.509  1.0
  Ni  Ni2  1  0.001  0.509  0.496  1.0
  Ni  Ni3  1  0.509  0.496  0.001  1.0
  As  As4  1  0.118  0.380  0.883  1.0
  As  As5  1  0.380  0.883  0.118  1.0
  As  As6  1  0.883  0.118  0.380  1.0
  S  S7  1  0.395  0.395  0.395  1.0
  S  S8  1  0.884  0.617  0.114  1.0
  S  S9  1  0.617  0.114  0.884  1.0
  S  S10  1  0.114  0.884  0.617  1.0
  S  S11  1  0.609  0.609  0.609  1.0
[/CIF]
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