The material described by Li(ReO3)4 crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Re(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Re(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(ReO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   6.497
_cell_length_c   6.497
_cell_angle_alpha   109.828
_cell_angle_beta   109.576
_cell_angle_gamma   109.010
_symmetry_Int_Tables_number   1
_cell_volume   211.069
_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
  Li  Li0  1  0.500  0.000  0.500  1.0
  Re  Re1  1  0.000  0.500  0.000  1.0
  Re  Re2  1  0.500  0.000  0.000  1.0
  Re  Re3  1  0.000  0.000  0.500  1.0
  Re  Re4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.287  0.792  0.079  1.0
  O  O6  1  0.216  0.933  0.717  1.0
  O  O7  1  0.216  0.499  0.283  1.0
  O  O8  1  0.935  0.719  0.216  1.0
  O  O9  1  0.497  0.281  0.216  1.0
  O  O10  1  0.713  0.792  0.505  1.0
  O  O11  1  0.287  0.208  0.495  1.0
  O  O12  1  0.065  0.281  0.784  1.0
  O  O13  1  0.503  0.719  0.784  1.0
  O  O14  1  0.784  0.501  0.717  1.0
  O  O15  1  0.784  0.067  0.283  1.0
  O  O16  1  0.713  0.208  0.921  1.0
[/CIF]
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The material described by Li(ReO3)4 crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Re(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Re(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(ReO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   6.497
_cell_length_c   6.497
_cell_angle_alpha   109.828
_cell_angle_beta   109.576
_cell_angle_gamma   109.010
_symmetry_Int_Tables_number   1
_cell_volume   211.069
_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
  Li  Li0  1  0.500  0.000  0.500  1.0
  Re  Re1  1  0.000  0.500  0.000  1.0
  Re  Re2  1  0.500  0.000  0.000  1.0
  Re  Re3  1  0.000  0.000  0.500  1.0
  Re  Re4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.287  0.792  0.079  1.0
  O  O6  1  0.216  0.933  0.717  1.0
  O  O7  1  0.216  0.499  0.283  1.0
  O  O8  1  0.935  0.719  0.216  1.0
  O  O9  1  0.497  0.281  0.216  1.0
  O  O10  1  0.713  0.792  0.505  1.0
  O  O11  1  0.287  0.208  0.495  1.0
  O  O12  1  0.065  0.281  0.784  1.0
  O  O13  1  0.503  0.719  0.784  1.0
  O  O14  1  0.784  0.501  0.717  1.0
  O  O15  1  0.784  0.067  0.283  1.0
  O  O16  1  0.713  0.208  0.921  1.0
[/CIF]
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