The compound described by NbNiAs2 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 7-coordinate geometry to three equivalent As(2) and four equivalent As(1) atoms. Ni(1) is bonded in a 5-coordinate geometry to two equivalent As(1) and three equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent Nb(1) and two equivalent Ni(1) atoms to form a mixture of distorted corner, edge, and face-sharing AsNb4Ni2 pentagonal pyramids. In the second As site, As(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.506
_cell_length_b   5.614
_cell_length_c   12.617
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.329
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.750  0.991  0.829  1.0
  Nb  Nb1  1  0.250  0.009  0.171  1.0
  Nb  Nb2  1  0.750  0.491  0.671  1.0
  Nb  Nb3  1  0.250  0.509  0.329  1.0
  Ni  Ni4  1  0.750  0.980  0.588  1.0
  Ni  Ni5  1  0.250  0.020  0.412  1.0
  Ni  Ni6  1  0.750  0.480  0.912  1.0
  Ni  Ni7  1  0.250  0.520  0.088  1.0
  As  As8  1  0.750  0.855  0.310  1.0
  As  As9  1  0.250  0.145  0.690  1.0
  As  As10  1  0.750  0.355  0.190  1.0
  As  As11  1  0.250  0.645  0.810  1.0
  As  As12  1  0.750  0.800  0.037  1.0
  As  As13  1  0.250  0.200  0.963  1.0
  As  As14  1  0.750  0.300  0.463  1.0
  As  As15  1  0.250  0.700  0.537  1.0
[/CIF]
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The compound described by NbNiAs2 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 7-coordinate geometry to three equivalent As(2) and four equivalent As(1) atoms. Ni(1) is bonded in a 5-coordinate geometry to two equivalent As(1) and three equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent Nb(1) and two equivalent Ni(1) atoms to form a mixture of distorted corner, edge, and face-sharing AsNb4Ni2 pentagonal pyramids. In the second As site, As(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.506
_cell_length_b   5.614
_cell_length_c   12.617
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.329
_cell_formula_units_Z   4
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
  Nb  Nb0  1  0.750  0.991  0.829  1.0
  Nb  Nb1  1  0.250  0.009  0.171  1.0
  Nb  Nb2  1  0.750  0.491  0.671  1.0
  Nb  Nb3  1  0.250  0.509  0.329  1.0
  Ni  Ni4  1  0.750  0.980  0.588  1.0
  Ni  Ni5  1  0.250  0.020  0.412  1.0
  Ni  Ni6  1  0.750  0.480  0.912  1.0
  Ni  Ni7  1  0.250  0.520  0.088  1.0
  As  As8  1  0.750  0.855  0.310  1.0
  As  As9  1  0.250  0.145  0.690  1.0
  As  As10  1  0.750  0.355  0.190  1.0
  As  As11  1  0.250  0.645  0.810  1.0
  As  As12  1  0.750  0.800  0.037  1.0
  As  As13  1  0.250  0.200  0.963  1.0
  As  As14  1  0.750  0.300  0.463  1.0
  As  As15  1  0.250  0.700  0.537  1.0
[/CIF]
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