The compound described by BaSrSmWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form SmO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. In the second Sm site, Sm(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form SmO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-23°. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-24°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Sr(1), one Sm(1), and one W(1) atom to form a mixture of distorted edge and corner-sharing OBa2SrSmW square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Sm(2), and one W(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Sm(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sm(2), and one W(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Sm(2), and one W(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sm(1), and one W(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrSmWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.054
_cell_length_c   8.485
_cell_angle_alpha   89.826
_cell_angle_beta   90.733
_cell_angle_gamma   89.888
_symmetry_Int_Tables_number   1
_cell_volume   309.481
_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  0.993  0.025  0.251  1.0
  Ba  Ba1  1  0.007  0.975  0.749  1.0
  Sr  Sr2  1  0.507  0.535  0.248  1.0
  Sr  Sr3  1  0.493  0.465  0.752  1.0
  Sm  Sm4  1  0.000  0.500  0.000  1.0
  Sm  Sm5  1  0.500  0.000  0.500  1.0
  W  W6  1  0.500  0.000  0.000  1.0
  W  W7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.237  0.202  0.976  1.0
  O  O9  1  0.266  0.698  0.538  1.0
  O  O10  1  0.763  0.798  0.024  1.0
  O  O11  1  0.734  0.302  0.462  1.0
  O  O12  1  0.303  0.728  0.960  1.0
  O  O13  1  0.207  0.238  0.539  1.0
  O  O14  1  0.697  0.272  0.040  1.0
  O  O15  1  0.793  0.762  0.461  1.0
  O  O16  1  0.441  0.975  0.230  1.0
  O  O17  1  0.076  0.502  0.270  1.0
  O  O18  1  0.559  0.025  0.770  1.0
  O  O19  1  0.924  0.498  0.730  1.0
[/CIF]
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The compound described by BaSrSmWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form SmO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. In the second Sm site, Sm(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form SmO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-23°. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-24°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Sr(1), one Sm(1), and one W(1) atom to form a mixture of distorted edge and corner-sharing OBa2SrSmW square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Sm(2), and one W(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Sm(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sm(2), and one W(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Sm(2), and one W(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sm(1), and one W(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrSmWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.054
_cell_length_c   8.485
_cell_angle_alpha   89.826
_cell_angle_beta   90.733
_cell_angle_gamma   89.888
_symmetry_Int_Tables_number   1
_cell_volume   309.481
_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  0.993  0.025  0.251  1.0
  Ba  Ba1  1  0.007  0.975  0.749  1.0
  Sr  Sr2  1  0.507  0.535  0.248  1.0
  Sr  Sr3  1  0.493  0.465  0.752  1.0
  Sm  Sm4  1  0.000  0.500  0.000  1.0
  Sm  Sm5  1  0.500  0.000  0.500  1.0
  W  W6  1  0.500  0.000  0.000  1.0
  W  W7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.237  0.202  0.976  1.0
  O  O9  1  0.266  0.698  0.538  1.0
  O  O10  1  0.763  0.798  0.024  1.0
  O  O11  1  0.734  0.302  0.462  1.0
  O  O12  1  0.303  0.728  0.960  1.0
  O  O13  1  0.207  0.238  0.539  1.0
  O  O14  1  0.697  0.272  0.040  1.0
  O  O15  1  0.793  0.762  0.461  1.0
  O  O16  1  0.441  0.975  0.230  1.0
  O  O17  1  0.076  0.502  0.270  1.0
  O  O18  1  0.559  0.025  0.770  1.0
  O  O19  1  0.924  0.498  0.730  1.0
[/CIF]
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