The material described by FeNiAs4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. Fe(1) is bonded to two equivalent As(1) and four equivalent As(2) atoms to form FeAs6 octahedra that share corners with eight equivalent Ni(1)As6 octahedra, corners with two equivalent As(1)FeNi2As tetrahedra, corners with four equivalent As(2)Fe2NiAs tetrahedra, and edges with two equivalent Fe(1)As6 octahedra. The corner-sharing octahedral tilt angles are 55°. Ni(1) is bonded to two equivalent As(2) and four equivalent As(1) atoms to form NiAs6 octahedra that share corners with eight equivalent Fe(1)As6 octahedra, corners with two equivalent As(2)Fe2NiAs tetrahedra, corners with four equivalent As(1)FeNi2As tetrahedra, and edges with two equivalent Ni(1)As6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent As sites. In the first As site, As(1) is bonded to one Fe(1), two equivalent Ni(1), and one As(1) atom to form distorted AsFeNi2As tetrahedra that share  a cornercorner with one Fe(1)As6 octahedra, corners with two equivalent Ni(1)As6 octahedra, corners with five equivalent As(1)FeNi2As tetrahedra, corners with eight equivalent As(2)Fe2NiAs tetrahedra, and  an edgeedge with one As(1)FeNi2As tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second As site, As(2) is bonded to two equivalent Fe(1), one Ni(1), and one As(2) atom to form distorted AsFe2NiAs tetrahedra that share  a cornercorner with one Ni(1)As6 octahedra, corners with two equivalent Fe(1)As6 octahedra, corners with five equivalent As(2)Fe2NiAs tetrahedra, corners with eight equivalent As(1)FeNi2As tetrahedra, and  an edgeedge with one As(2)Fe2NiAs tetrahedra. The corner-sharing octahedral tilt angles range from 71-75°. is represented by the CIF card [CIF]
data_FeNiAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.145
_cell_length_b   5.080
_cell_length_c   5.893
_cell_angle_alpha   89.835
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.155
_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
  Fe  Fe0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  As  As2  1  0.500  0.316  0.863  1.0
  As  As3  1  0.500  0.684  0.137  1.0
  As  As4  1  0.000  0.811  0.631  1.0
  As  As5  1  0.000  0.189  0.369  1.0
[/CIF]
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The material described by FeNiAs4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. Fe(1) is bonded to two equivalent As(1) and four equivalent As(2) atoms to form FeAs6 octahedra that share corners with eight equivalent Ni(1)As6 octahedra, corners with two equivalent As(1)FeNi2As tetrahedra, corners with four equivalent As(2)Fe2NiAs tetrahedra, and edges with two equivalent Fe(1)As6 octahedra. The corner-sharing octahedral tilt angles are 55°. Ni(1) is bonded to two equivalent As(2) and four equivalent As(1) atoms to form NiAs6 octahedra that share corners with eight equivalent Fe(1)As6 octahedra, corners with two equivalent As(2)Fe2NiAs tetrahedra, corners with four equivalent As(1)FeNi2As tetrahedra, and edges with two equivalent Ni(1)As6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent As sites. In the first As site, As(1) is bonded to one Fe(1), two equivalent Ni(1), and one As(1) atom to form distorted AsFeNi2As tetrahedra that share  a cornercorner with one Fe(1)As6 octahedra, corners with two equivalent Ni(1)As6 octahedra, corners with five equivalent As(1)FeNi2As tetrahedra, corners with eight equivalent As(2)Fe2NiAs tetrahedra, and  an edgeedge with one As(1)FeNi2As tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second As site, As(2) is bonded to two equivalent Fe(1), one Ni(1), and one As(2) atom to form distorted AsFe2NiAs tetrahedra that share  a cornercorner with one Ni(1)As6 octahedra, corners with two equivalent Fe(1)As6 octahedra, corners with five equivalent As(2)Fe2NiAs tetrahedra, corners with eight equivalent As(1)FeNi2As tetrahedra, and  an edgeedge with one As(2)Fe2NiAs tetrahedra. The corner-sharing octahedral tilt angles range from 71-75°. is represented by the CIF card [CIF]
data_FeNiAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.145
_cell_length_b   5.080
_cell_length_c   5.893
_cell_angle_alpha   89.835
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   94.155
_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
  Fe  Fe0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  As  As2  1  0.500  0.316  0.863  1.0
  As  As3  1  0.500  0.684  0.137  1.0
  As  As4  1  0.000  0.811  0.631  1.0
  As  As5  1  0.000  0.189  0.369  1.0
[/CIF]
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