The compound described by SrNb2NiO7Cl crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form a mixture of corner and face-sharing SrO12 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. Ni(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Cl(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a square co-planar geometry to four equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_SrNb2NiClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.942
_cell_length_b   3.942
_cell_length_c   11.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.296
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.809  1.0
  Nb  Nb2  1  0.000  0.000  0.191  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.500  0.000  0.157  1.0
  O  O6  1  0.000  0.000  0.657  1.0
  O  O7  1  0.500  0.000  0.843  1.0
  O  O8  1  0.000  0.000  0.343  1.0
  O  O9  1  0.000  0.500  0.157  1.0
  O  O10  1  0.000  0.500  0.843  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by SrNb2NiO7Cl crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form a mixture of corner and face-sharing SrO12 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. Ni(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Cl(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a square co-planar geometry to four equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_SrNb2NiClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.942
_cell_length_b   3.942
_cell_length_c   11.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.296
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.809  1.0
  Nb  Nb2  1  0.000  0.000  0.191  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.500  0.000  0.157  1.0
  O  O6  1  0.000  0.000  0.657  1.0
  O  O7  1  0.500  0.000  0.843  1.0
  O  O8  1  0.000  0.000  0.343  1.0
  O  O9  1  0.000  0.500  0.157  1.0
  O  O10  1  0.000  0.500  0.843  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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