The crystal structure described by LiSm2OsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. 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 six equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form OsO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Sm(1), and one Os(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Sm(1), and one Os(1) atom to form distorted corner-sharing OLiSm2Os trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Sm(1), and one Os(1) atom. is represented by the CIF file [CIF]
data_LiSm2OsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.824
_cell_length_b   5.417
_cell_length_c   9.394
_cell_angle_alpha   55.526
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.312
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Sm  Sm2  1  0.075  0.771  0.748  1.0
  Sm  Sm3  1  0.575  0.229  0.752  1.0
  Sm  Sm4  1  0.425  0.771  0.248  1.0
  Sm  Sm5  1  0.925  0.229  0.252  1.0
  Os  Os6  1  0.500  0.500  0.000  1.0
  Os  Os7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.291  0.265  0.559  1.0
  O  O9  1  0.791  0.735  0.941  1.0
  O  O10  1  0.709  0.735  0.441  1.0
  O  O11  1  0.209  0.265  0.059  1.0
  O  O12  1  0.038  0.635  0.256  1.0
  O  O13  1  0.538  0.365  0.244  1.0
  O  O14  1  0.317  0.852  0.948  1.0
  O  O15  1  0.817  0.148  0.552  1.0
  O  O16  1  0.683  0.148  0.052  1.0
  O  O17  1  0.183  0.852  0.448  1.0
  O  O18  1  0.462  0.635  0.756  1.0
  O  O19  1  0.962  0.365  0.744  1.0
[/CIF]
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The crystal structure described by LiSm2OsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. 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 six equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form OsO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Sm(1), and one Os(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Sm(1), and one Os(1) atom to form distorted corner-sharing OLiSm2Os trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Sm(1), and one Os(1) atom. is represented by the CIF file [CIF]
data_LiSm2OsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.824
_cell_length_b   5.417
_cell_length_c   9.394
_cell_angle_alpha   55.526
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.312
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Sm  Sm2  1  0.075  0.771  0.748  1.0
  Sm  Sm3  1  0.575  0.229  0.752  1.0
  Sm  Sm4  1  0.425  0.771  0.248  1.0
  Sm  Sm5  1  0.925  0.229  0.252  1.0
  Os  Os6  1  0.500  0.500  0.000  1.0
  Os  Os7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.291  0.265  0.559  1.0
  O  O9  1  0.791  0.735  0.941  1.0
  O  O10  1  0.709  0.735  0.441  1.0
  O  O11  1  0.209  0.265  0.059  1.0
  O  O12  1  0.038  0.635  0.256  1.0
  O  O13  1  0.538  0.365  0.244  1.0
  O  O14  1  0.317  0.852  0.948  1.0
  O  O15  1  0.817  0.148  0.552  1.0
  O  O16  1  0.683  0.148  0.052  1.0
  O  O17  1  0.183  0.852  0.448  1.0
  O  O18  1  0.462  0.635  0.756  1.0
  O  O19  1  0.962  0.365  0.744  1.0
[/CIF]
.