The compound described by W3NiN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 5-coordinate geometry to three equivalent Ni(1) and two equivalent N(1) atoms. In the second W site, W(2) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and two equivalent N(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to three equivalent W(2) and six equivalent W(1) atoms. N(1) is bonded to two equivalent W(2) and four equivalent W(1) atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedral tilt angles range from 35-41°. is represented by the CIF card [CIF]
data_NiW3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   6.174
_cell_length_c   7.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.514
_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
  Ni  Ni0  1  0.059  0.390  0.250  1.0
  Ni  Ni1  1  0.941  0.610  0.750  1.0
  Ni  Ni2  1  0.559  0.110  0.750  1.0
  Ni  Ni3  1  0.441  0.890  0.250  1.0
  W  W4  1  0.353  0.189  0.049  1.0
  W  W5  1  0.647  0.811  0.951  1.0
  W  W6  1  0.853  0.311  0.951  1.0
  W  W7  1  0.647  0.811  0.549  1.0
  W  W8  1  0.147  0.689  0.049  1.0
  W  W9  1  0.353  0.189  0.451  1.0
  W  W10  1  0.147  0.689  0.451  1.0
  W  W11  1  0.853  0.311  0.549  1.0
  W  W12  1  0.618  0.512  0.250  1.0
  W  W13  1  0.382  0.488  0.750  1.0
  W  W14  1  0.118  0.988  0.750  1.0
  W  W15  1  0.882  0.012  0.250  1.0
  N  N16  1  0.000  0.000  0.000  1.0
  N  N17  1  0.500  0.500  0.000  1.0
  N  N18  1  0.000  0.000  0.500  1.0
  N  N19  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by W3NiN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 5-coordinate geometry to three equivalent Ni(1) and two equivalent N(1) atoms. In the second W site, W(2) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and two equivalent N(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to three equivalent W(2) and six equivalent W(1) atoms. N(1) is bonded to two equivalent W(2) and four equivalent W(1) atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedral tilt angles range from 35-41°. is represented by the CIF card [CIF]
data_NiW3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   6.174
_cell_length_c   7.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.514
_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
  Ni  Ni0  1  0.059  0.390  0.250  1.0
  Ni  Ni1  1  0.941  0.610  0.750  1.0
  Ni  Ni2  1  0.559  0.110  0.750  1.0
  Ni  Ni3  1  0.441  0.890  0.250  1.0
  W  W4  1  0.353  0.189  0.049  1.0
  W  W5  1  0.647  0.811  0.951  1.0
  W  W6  1  0.853  0.311  0.951  1.0
  W  W7  1  0.647  0.811  0.549  1.0
  W  W8  1  0.147  0.689  0.049  1.0
  W  W9  1  0.353  0.189  0.451  1.0
  W  W10  1  0.147  0.689  0.451  1.0
  W  W11  1  0.853  0.311  0.549  1.0
  W  W12  1  0.618  0.512  0.250  1.0
  W  W13  1  0.382  0.488  0.750  1.0
  W  W14  1  0.118  0.988  0.750  1.0
  W  W15  1  0.882  0.012  0.250  1.0
  N  N16  1  0.000  0.000  0.000  1.0
  N  N17  1  0.500  0.500  0.000  1.0
  N  N18  1  0.000  0.000  0.500  1.0
  N  N19  1  0.500  0.500  0.500  1.0
[/CIF]
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