The material structure described by BaSrSmWO6 crystallizes in the tetragonal P42_12 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Sm(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form SmO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. W(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Sm(1), and one W(1) atom to form distorted OSr4SmW octahedra that share corners with two equivalent O(2)Ba4SmW octahedra, corners with four equivalent O(1)Sr4SmW octahedra, and edges with four equivalent O(1)Sr4SmW octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Sm(1), and one W(1) atom to form distorted OBa4SmW octahedra that share corners with two equivalent O(1)Sr4SmW octahedra, corners with four equivalent O(2)Ba4SmW octahedra, and edges with four equivalent O(2)Ba4SmW octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Sm(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrSmWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.968
_cell_length_c   8.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   309.671
_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
  Ba  Ba0  1  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Sr  Sr2  1  0.500  0.500  0.000  1.0
  Sr  Sr3  1  0.000  0.000  0.000  1.0
  Sm  Sm4  1  0.500  0.000  0.752  1.0
  Sm  Sm5  1  0.000  0.500  0.248  1.0
  W  W6  1  0.500  0.000  0.242  1.0
  W  W7  1  0.000  0.500  0.758  1.0
  O  O8  1  0.500  0.000  0.011  1.0
  O  O9  1  0.000  0.500  0.989  1.0
  O  O10  1  0.500  0.000  0.481  1.0
  O  O11  1  0.000  0.500  0.519  1.0
  O  O12  1  0.715  0.677  0.760  1.0
  O  O13  1  0.285  0.323  0.760  1.0
  O  O14  1  0.823  0.215  0.760  1.0
  O  O15  1  0.177  0.785  0.760  1.0
  O  O16  1  0.785  0.177  0.240  1.0
  O  O17  1  0.215  0.823  0.240  1.0
  O  O18  1  0.677  0.715  0.240  1.0
  O  O19  1  0.323  0.285  0.240  1.0
[/CIF]
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The material structure described by BaSrSmWO6 crystallizes in the tetragonal P42_12 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Sm(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form SmO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. W(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Sm(1), and one W(1) atom to form distorted OSr4SmW octahedra that share corners with two equivalent O(2)Ba4SmW octahedra, corners with four equivalent O(1)Sr4SmW octahedra, and edges with four equivalent O(1)Sr4SmW octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Sm(1), and one W(1) atom to form distorted OBa4SmW octahedra that share corners with two equivalent O(1)Sr4SmW octahedra, corners with four equivalent O(2)Ba4SmW octahedra, and edges with four equivalent O(2)Ba4SmW octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Sm(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrSmWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.968
_cell_length_c   8.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   309.671
_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
  Ba  Ba0  1  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Sr  Sr2  1  0.500  0.500  0.000  1.0
  Sr  Sr3  1  0.000  0.000  0.000  1.0
  Sm  Sm4  1  0.500  0.000  0.752  1.0
  Sm  Sm5  1  0.000  0.500  0.248  1.0
  W  W6  1  0.500  0.000  0.242  1.0
  W  W7  1  0.000  0.500  0.758  1.0
  O  O8  1  0.500  0.000  0.011  1.0
  O  O9  1  0.000  0.500  0.989  1.0
  O  O10  1  0.500  0.000  0.481  1.0
  O  O11  1  0.000  0.500  0.519  1.0
  O  O12  1  0.715  0.677  0.760  1.0
  O  O13  1  0.285  0.323  0.760  1.0
  O  O14  1  0.823  0.215  0.760  1.0
  O  O15  1  0.177  0.785  0.760  1.0
  O  O16  1  0.785  0.177  0.240  1.0
  O  O17  1  0.215  0.823  0.240  1.0
  O  O18  1  0.677  0.715  0.240  1.0
  O  O19  1  0.323  0.285  0.240  1.0
[/CIF]
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