The material described by Zr3NiO1.0 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to two equivalent Ni(1) and two equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Ni(1) and two equivalent O(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Zr(2) atoms. O(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 36°. is represented by the CIF card [CIF]
data_Zr3NiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.347
_cell_length_b   5.719
_cell_length_c   8.839
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.015
_symmetry_Int_Tables_number   1
_cell_volume   161.766
_cell_formula_units_Z   2
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  0.066  0.131  0.250  1.0
  Zr  Zr1  1  0.934  0.869  0.750  1.0
  Zr  Zr2  1  0.365  0.730  0.060  1.0
  Zr  Zr3  1  0.635  0.270  0.940  1.0
  Zr  Zr4  1  0.635  0.270  0.560  1.0
  Zr  Zr5  1  0.365  0.730  0.440  1.0
  Ni  Ni6  1  0.756  0.511  0.250  1.0
  Ni  Ni7  1  0.244  0.489  0.750  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Zr3NiO1.0 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to two equivalent Ni(1) and two equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Ni(1) and two equivalent O(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Zr(2) atoms. O(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 36°. is represented by the CIF card [CIF]
data_Zr3NiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.347
_cell_length_b   5.719
_cell_length_c   8.839
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.015
_symmetry_Int_Tables_number   1
_cell_volume   161.766
_cell_formula_units_Z   2
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  0.066  0.131  0.250  1.0
  Zr  Zr1  1  0.934  0.869  0.750  1.0
  Zr  Zr2  1  0.365  0.730  0.060  1.0
  Zr  Zr3  1  0.635  0.270  0.940  1.0
  Zr  Zr4  1  0.635  0.270  0.560  1.0
  Zr  Zr5  1  0.365  0.730  0.440  1.0
  Ni  Ni6  1  0.756  0.511  0.250  1.0
  Ni  Ni7  1  0.244  0.489  0.750  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
[/CIF]
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