The compound described by CsLiAcO3 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form distorted CsLi2O4 octahedra that share corners with six equivalent Cs(1)Li2O4 octahedra, corners with eight equivalent Ac(1)O6 octahedra, and edges with four equivalent Cs(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Cs(1) and four equivalent O(1) atoms. Ac(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form AcO6 octahedra that share corners with six equivalent Ac(1)O6 octahedra and corners with eight equivalent Cs(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Ac(1) atoms. In the second O site, O(2) is bonded to four equivalent Cs(1) and two equivalent Ac(1) atoms to form a mixture of corner and edge-sharing OCs4Ac2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CsLiAcO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.706
_cell_length_b   5.403
_cell_length_c   4.710
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.752
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Ac  Ac2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by CsLiAcO3 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to two equivalent Li(1) and four equivalent O(2) atoms to form distorted CsLi2O4 octahedra that share corners with six equivalent Cs(1)Li2O4 octahedra, corners with eight equivalent Ac(1)O6 octahedra, and edges with four equivalent Cs(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Li(1) is bonded in a distorted square co-planar geometry to two equivalent Cs(1) and four equivalent O(1) atoms. Ac(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form AcO6 octahedra that share corners with six equivalent Ac(1)O6 octahedra and corners with eight equivalent Cs(1)Li2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Ac(1) atoms. In the second O site, O(2) is bonded to four equivalent Cs(1) and two equivalent Ac(1) atoms to form a mixture of corner and edge-sharing OCs4Ac2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CsLiAcO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.706
_cell_length_b   5.403
_cell_length_c   4.710
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.752
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Ac  Ac2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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