The material described by Li5ReO6 is Caswellsilverite-like structured and crystallizes in the trigonal P3_112 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Re(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Re(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Re(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Re(1) atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Re(1) atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Re(1) atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.013
_cell_length_c   14.064
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   306.136
_cell_formula_units_Z   3
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  0.778  0.222  0.333  1.0
  Li  Li1  1  0.123  0.877  0.833  1.0
  Li  Li2  1  0.445  0.889  0.167  1.0
  Li  Li3  1  0.111  0.556  0.500  1.0
  Li  Li4  1  0.123  0.247  0.167  1.0
  Li  Li5  1  0.778  0.556  0.667  1.0
  Li  Li6  1  0.767  0.233  0.833  1.0
  Li  Li7  1  0.111  0.556  0.000  1.0
  Li  Li8  1  0.445  0.556  0.833  1.0
  Li  Li9  1  0.444  0.889  0.667  1.0
  Li  Li10  1  0.767  0.534  0.167  1.0
  Li  Li11  1  0.444  0.222  0.000  1.0
  Li  Li12  1  0.444  0.556  0.333  1.0
  Li  Li13  1  0.753  0.877  0.500  1.0
  Li  Li14  1  0.466  0.233  0.500  1.0
  Re  Re15  1  0.110  0.890  0.333  1.0
  Re  Re16  1  0.110  0.220  0.667  1.0
  Re  Re17  1  0.780  0.890  0.000  1.0
  O  O18  1  0.419  0.531  0.589  1.0
  O  O19  1  0.420  0.196  0.255  1.0
  O  O20  1  0.776  0.196  0.078  1.0
  O  O21  1  0.804  0.580  0.412  1.0
  O  O22  1  0.469  0.888  0.922  1.0
  O  O23  1  0.776  0.580  0.922  1.0
  O  O24  1  0.420  0.224  0.745  1.0
  O  O25  1  0.803  0.916  0.744  1.0
  O  O26  1  0.112  0.581  0.255  1.0
  O  O27  1  0.084  0.197  0.923  1.0
  O  O28  1  0.112  0.531  0.745  1.0
  O  O29  1  0.084  0.887  0.077  1.0
  O  O30  1  0.804  0.224  0.588  1.0
  O  O31  1  0.113  0.197  0.410  1.0
  O  O32  1  0.469  0.580  0.078  1.0
  O  O33  1  0.419  0.888  0.411  1.0
  O  O34  1  0.803  0.887  0.256  1.0
  O  O35  1  0.113  0.916  0.590  1.0
[/CIF]
.
The material described by Li5ReO6 is Caswellsilverite-like structured and crystallizes in the trigonal P3_112 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Re(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Re(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Re(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Re(1) atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Re(1) atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Re(1) atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5ReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.013
_cell_length_c   14.064
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   306.136
_cell_formula_units_Z   3
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  0.778  0.222  0.333  1.0
  Li  Li1  1  0.123  0.877  0.833  1.0
  Li  Li2  1  0.445  0.889  0.167  1.0
  Li  Li3  1  0.111  0.556  0.500  1.0
  Li  Li4  1  0.123  0.247  0.167  1.0
  Li  Li5  1  0.778  0.556  0.667  1.0
  Li  Li6  1  0.767  0.233  0.833  1.0
  Li  Li7  1  0.111  0.556  0.000  1.0
  Li  Li8  1  0.445  0.556  0.833  1.0
  Li  Li9  1  0.444  0.889  0.667  1.0
  Li  Li10  1  0.767  0.534  0.167  1.0
  Li  Li11  1  0.444  0.222  0.000  1.0
  Li  Li12  1  0.444  0.556  0.333  1.0
  Li  Li13  1  0.753  0.877  0.500  1.0
  Li  Li14  1  0.466  0.233  0.500  1.0
  Re  Re15  1  0.110  0.890  0.333  1.0
  Re  Re16  1  0.110  0.220  0.667  1.0
  Re  Re17  1  0.780  0.890  0.000  1.0
  O  O18  1  0.419  0.531  0.589  1.0
  O  O19  1  0.420  0.196  0.255  1.0
  O  O20  1  0.776  0.196  0.078  1.0
  O  O21  1  0.804  0.580  0.412  1.0
  O  O22  1  0.469  0.888  0.922  1.0
  O  O23  1  0.776  0.580  0.922  1.0
  O  O24  1  0.420  0.224  0.745  1.0
  O  O25  1  0.803  0.916  0.744  1.0
  O  O26  1  0.112  0.581  0.255  1.0
  O  O27  1  0.084  0.197  0.923  1.0
  O  O28  1  0.112  0.531  0.745  1.0
  O  O29  1  0.084  0.887  0.077  1.0
  O  O30  1  0.804  0.224  0.588  1.0
  O  O31  1  0.113  0.197  0.410  1.0
  O  O32  1  0.469  0.580  0.078  1.0
  O  O33  1  0.419  0.888  0.411  1.0
  O  O34  1  0.803  0.887  0.256  1.0
  O  O35  1  0.113  0.916  0.590  1.0
[/CIF]
.