The structure described by NiTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. Te(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one Te(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiTeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.999
_cell_length_c   7.582
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.583
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Te  Te4  1  0.515  0.986  0.250  1.0
  Te  Te5  1  0.485  0.014  0.750  1.0
  Te  Te6  1  0.015  0.514  0.750  1.0
  Te  Te7  1  0.985  0.486  0.250  1.0
  O  O8  1  0.157  0.061  0.250  1.0
  O  O9  1  0.843  0.939  0.750  1.0
  O  O10  1  0.657  0.439  0.750  1.0
  O  O11  1  0.343  0.561  0.250  1.0
  O  O12  1  0.645  0.183  0.064  1.0
  O  O13  1  0.355  0.817  0.936  1.0
  O  O14  1  0.145  0.317  0.936  1.0
  O  O15  1  0.355  0.817  0.564  1.0
  O  O16  1  0.855  0.683  0.064  1.0
  O  O17  1  0.645  0.183  0.436  1.0
  O  O18  1  0.855  0.683  0.436  1.0
  O  O19  1  0.145  0.317  0.564  1.0
[/CIF]
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The structure described by NiTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. Te(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one Te(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiTeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.999
_cell_length_c   7.582
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.583
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Te  Te4  1  0.515  0.986  0.250  1.0
  Te  Te5  1  0.485  0.014  0.750  1.0
  Te  Te6  1  0.015  0.514  0.750  1.0
  Te  Te7  1  0.985  0.486  0.250  1.0
  O  O8  1  0.157  0.061  0.250  1.0
  O  O9  1  0.843  0.939  0.750  1.0
  O  O10  1  0.657  0.439  0.750  1.0
  O  O11  1  0.343  0.561  0.250  1.0
  O  O12  1  0.645  0.183  0.064  1.0
  O  O13  1  0.355  0.817  0.936  1.0
  O  O14  1  0.145  0.317  0.936  1.0
  O  O15  1  0.355  0.817  0.564  1.0
  O  O16  1  0.855  0.683  0.064  1.0
  O  O17  1  0.645  0.183  0.436  1.0
  O  O18  1  0.855  0.683  0.436  1.0
  O  O19  1  0.145  0.317  0.564  1.0
[/CIF]
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