The compound described by NiSeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Ni(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.941
_cell_length_b   5.872
_cell_length_c   7.498
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.561
_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  0.500  0.000  0.000  1.0
  Ni  Ni1  1  1.000  0.500  0.000  1.0
  Ni  Ni2  1  1.000  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.980  0.018  0.250  1.0
  Se  Se5  1  0.480  0.482  0.750  1.0
  Se  Se6  1  0.520  0.518  0.250  1.0
  Se  Se7  1  0.020  0.982  0.750  1.0
  O  O8  1  0.861  0.183  0.426  1.0
  O  O9  1  0.361  0.317  0.574  1.0
  O  O10  1  0.639  0.683  0.074  1.0
  O  O11  1  0.139  0.817  0.926  1.0
  O  O12  1  0.139  0.817  0.574  1.0
  O  O13  1  0.639  0.683  0.426  1.0
  O  O14  1  0.361  0.317  0.926  1.0
  O  O15  1  0.861  0.183  0.074  1.0
  O  O16  1  0.325  0.071  0.250  1.0
  O  O17  1  0.825  0.429  0.750  1.0
  O  O18  1  0.675  0.929  0.750  1.0
  O  O19  1  0.175  0.571  0.250  1.0
[/CIF]
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The compound described by NiSeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Ni(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.941
_cell_length_b   5.872
_cell_length_c   7.498
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.561
_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  0.500  0.000  0.000  1.0
  Ni  Ni1  1  1.000  0.500  0.000  1.0
  Ni  Ni2  1  1.000  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.980  0.018  0.250  1.0
  Se  Se5  1  0.480  0.482  0.750  1.0
  Se  Se6  1  0.520  0.518  0.250  1.0
  Se  Se7  1  0.020  0.982  0.750  1.0
  O  O8  1  0.861  0.183  0.426  1.0
  O  O9  1  0.361  0.317  0.574  1.0
  O  O10  1  0.639  0.683  0.074  1.0
  O  O11  1  0.139  0.817  0.926  1.0
  O  O12  1  0.139  0.817  0.574  1.0
  O  O13  1  0.639  0.683  0.426  1.0
  O  O14  1  0.361  0.317  0.926  1.0
  O  O15  1  0.861  0.183  0.074  1.0
  O  O16  1  0.325  0.071  0.250  1.0
  O  O17  1  0.825  0.429  0.750  1.0
  O  O18  1  0.675  0.929  0.750  1.0
  O  O19  1  0.175  0.571  0.250  1.0
[/CIF]
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