The compound described by NiSeO5 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Se(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. Se(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SeO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.397
_cell_length_b   5.397
_cell_length_c   6.897
_cell_angle_alpha   73.871
_cell_angle_beta   73.871
_cell_angle_gamma   97.579
_symmetry_Int_Tables_number   1
_cell_volume   180.577
_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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Se  Se2  1  0.332  0.668  0.750  1.0
  Se  Se3  1  0.668  0.332  0.250  1.0
  O  O4  1  0.263  0.363  0.922  1.0
  O  O5  1  0.737  0.637  0.078  1.0
  O  O6  1  0.637  0.737  0.578  1.0
  O  O7  1  0.363  0.263  0.422  1.0
  O  O8  1  0.320  0.890  0.882  1.0
  O  O9  1  0.680  0.110  0.118  1.0
  O  O10  1  0.110  0.680  0.618  1.0
  O  O11  1  0.890  0.320  0.382  1.0
  O  O12  1  0.915  0.085  0.750  1.0
  O  O13  1  0.085  0.915  0.250  1.0
[/CIF]
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The compound described by NiSeO5 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Se(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. Se(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SeO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.397
_cell_length_b   5.397
_cell_length_c   6.897
_cell_angle_alpha   73.871
_cell_angle_beta   73.871
_cell_angle_gamma   97.579
_symmetry_Int_Tables_number   1
_cell_volume   180.577
_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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Se  Se2  1  0.332  0.668  0.750  1.0
  Se  Se3  1  0.668  0.332  0.250  1.0
  O  O4  1  0.263  0.363  0.922  1.0
  O  O5  1  0.737  0.637  0.078  1.0
  O  O6  1  0.637  0.737  0.578  1.0
  O  O7  1  0.363  0.263  0.422  1.0
  O  O8  1  0.320  0.890  0.882  1.0
  O  O9  1  0.680  0.110  0.118  1.0
  O  O10  1  0.110  0.680  0.618  1.0
  O  O11  1  0.890  0.320  0.382  1.0
  O  O12  1  0.915  0.085  0.750  1.0
  O  O13  1  0.085  0.915  0.250  1.0
[/CIF]
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