The material structure described by Sr2LiReO6 crystallizes in the tetragonal I4/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Re(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. Re(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ReO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), four equivalent Sr(1), and one Re(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), four equivalent Sr(1), and one Re(1) atom. is represented by the CIF card [CIF]
data_Sr2LiReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.659
_cell_length_b   5.659
_cell_length_c   5.659
_cell_angle_alpha   120.480
_cell_angle_beta   120.480
_cell_angle_gamma   89.171
_symmetry_Int_Tables_number   1
_cell_volume   127.172
_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  0.250  0.750  0.500  1.0
  Sr  Sr1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Re  Re3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.725  0.803  0.528  1.0
  O  O5  1  0.275  0.197  0.472  1.0
  O  O6  1  0.803  0.275  0.078  1.0
  O  O7  1  0.197  0.725  0.922  1.0
  O  O8  1  0.237  0.237  0.000  1.0
  O  O9  1  0.763  0.763  0.000  1.0
[/CIF]
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The material structure described by Sr2LiReO6 crystallizes in the tetragonal I4/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Re(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent Re(1)O6 octahedra. Re(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ReO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), four equivalent Sr(1), and one Re(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), four equivalent Sr(1), and one Re(1) atom. is represented by the CIF card [CIF]
data_Sr2LiReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.659
_cell_length_b   5.659
_cell_length_c   5.659
_cell_angle_alpha   120.480
_cell_angle_beta   120.480
_cell_angle_gamma   89.171
_symmetry_Int_Tables_number   1
_cell_volume   127.172
_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  0.250  0.750  0.500  1.0
  Sr  Sr1  1  0.750  0.250  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Re  Re3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.725  0.803  0.528  1.0
  O  O5  1  0.275  0.197  0.472  1.0
  O  O6  1  0.803  0.275  0.078  1.0
  O  O7  1  0.197  0.725  0.922  1.0
  O  O8  1  0.237  0.237  0.000  1.0
  O  O9  1  0.763  0.763  0.000  1.0
[/CIF]
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