The crystal structure described by ReNiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with eight equivalent Ni(1)O6 octahedra and edges with two equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form NiO6 octahedra that share corners with eight equivalent Re(1)O6 octahedra and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Re(1) and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Re(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Re(1) and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ReNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.552
_cell_length_b   5.552
_cell_length_c   4.748
_cell_angle_alpha   87.776
_cell_angle_beta   87.776
_cell_angle_gamma   63.279
_symmetry_Int_Tables_number   1
_cell_volume   130.591
_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
  Re  Re0  1  0.729  0.271  0.500  1.0
  Re  Re1  1  0.271  0.729  0.500  1.0
  Ni  Ni2  1  0.762  0.762  0.009  1.0
  Ni  Ni3  1  0.238  0.238  0.991  1.0
  O  O4  1  0.910  0.910  0.319  1.0
  O  O5  1  0.090  0.090  0.681  1.0
  O  O6  1  0.390  0.390  0.290  1.0
  O  O7  1  0.610  0.610  0.710  1.0
  O  O8  1  0.398  0.882  0.216  1.0
  O  O9  1  0.602  0.118  0.784  1.0
  O  O10  1  0.118  0.602  0.784  1.0
  O  O11  1  0.882  0.398  0.216  1.0
[/CIF]
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The crystal structure described by ReNiO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with eight equivalent Ni(1)O6 octahedra and edges with two equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form NiO6 octahedra that share corners with eight equivalent Re(1)O6 octahedra and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Re(1) and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Re(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Re(1) and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ReNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.552
_cell_length_b   5.552
_cell_length_c   4.748
_cell_angle_alpha   87.776
_cell_angle_beta   87.776
_cell_angle_gamma   63.279
_symmetry_Int_Tables_number   1
_cell_volume   130.591
_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
  Re  Re0  1  0.729  0.271  0.500  1.0
  Re  Re1  1  0.271  0.729  0.500  1.0
  Ni  Ni2  1  0.762  0.762  0.009  1.0
  Ni  Ni3  1  0.238  0.238  0.991  1.0
  O  O4  1  0.910  0.910  0.319  1.0
  O  O5  1  0.090  0.090  0.681  1.0
  O  O6  1  0.390  0.390  0.290  1.0
  O  O7  1  0.610  0.610  0.710  1.0
  O  O8  1  0.398  0.882  0.216  1.0
  O  O9  1  0.602  0.118  0.784  1.0
  O  O10  1  0.118  0.602  0.784  1.0
  O  O11  1  0.882  0.398  0.216  1.0
[/CIF]
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