The material structure described by Ba3Sm2WO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), two equivalent O(3), two equivalent O(4), three equivalent O(1), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with five equivalent Ba(2)O12 cuboctahedra, corners with seven equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Sm(2)O6 octahedra,  a faceface with one Sm(3)O6 octahedra, faces with three equivalent Sm(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with two equivalent Ba(2)O12 cuboctahedra, corners with ten equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sm(1)O6 octahedra, faces with two equivalent Sm(2)O6 octahedra, faces with two equivalent Sm(3)O6 octahedra, and faces with two equivalent W(1)O6 octahedra. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form SmO6 octahedra that share corners with two equivalent Sm(3)O6 octahedra, corners with four equivalent W(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Sm site, Sm(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form SmO6 octahedra that share corners with two equivalent Sm(3)O6 octahedra, corners with four equivalent W(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Sm site, Sm(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form SmO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra, corners with four equivalent Sm(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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, corners with four equivalent Sm(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Sm(1), and one W(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sm(2), and one Sm(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sm(2), and one W(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Sm(1), and one Sm(3) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Sm2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Sm(1), and one W(1) atom. is represented by the CIF card [CIF]
data_Ba3Sm2WO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.750
_cell_length_b   10.750
_cell_length_c   10.750
_cell_angle_alpha   146.468
_cell_angle_beta   131.652
_cell_angle_gamma   60.120
_symmetry_Int_Tables_number   1
_cell_volume   508.059
_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  0.579  0.840  0.740  1.0
  Ba  Ba1  1  0.265  0.500  0.765  1.0
  Ba  Ba2  1  0.900  0.160  0.740  1.0
  Ba  Ba3  1  0.100  0.840  0.260  1.0
  Ba  Ba4  1  0.735  0.500  0.235  1.0
  Ba  Ba5  1  0.421  0.160  0.260  1.0
  Sm  Sm6  1  0.326  0.326  0.000  1.0
  Sm  Sm7  1  0.000  0.000  0.000  1.0
  Sm  Sm8  1  0.674  0.674  0.000  1.0
  Sm  Sm9  1  0.500  0.000  0.500  1.0
  W  W10  1  0.165  0.665  0.500  1.0
  W  W11  1  0.835  0.335  0.500  1.0
  O  O12  1  0.606  0.331  0.275  1.0
  O  O13  1  0.247  0.000  0.247  1.0
  O  O14  1  0.944  0.669  0.275  1.0
  O  O15  1  0.910  0.635  0.725  1.0
  O  O16  1  0.590  0.341  0.751  1.0
  O  O17  1  0.239  0.964  0.725  1.0
  O  O18  1  0.761  0.487  0.725  1.0
  O  O19  1  0.410  0.160  0.751  1.0
  O  O20  1  0.090  0.816  0.725  1.0
  O  O21  1  0.056  0.331  0.725  1.0
  O  O22  1  0.753  0.000  0.753  1.0
  O  O23  1  0.394  0.669  0.725  1.0
  O  O24  1  0.761  0.036  0.275  1.0
  O  O25  1  0.410  0.659  0.249  1.0
  O  O26  1  0.090  0.365  0.275  1.0
  O  O27  1  0.910  0.184  0.275  1.0
  O  O28  1  0.590  0.840  0.249  1.0
  O  O29  1  0.239  0.513  0.275  1.0
[/CIF]
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The material structure described by Ba3Sm2WO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), two equivalent O(3), two equivalent O(4), three equivalent O(1), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with five equivalent Ba(2)O12 cuboctahedra, corners with seven equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Sm(2)O6 octahedra,  a faceface with one Sm(3)O6 octahedra, faces with three equivalent Sm(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with two equivalent Ba(2)O12 cuboctahedra, corners with ten equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sm(1)O6 octahedra, faces with two equivalent Sm(2)O6 octahedra, faces with two equivalent Sm(3)O6 octahedra, and faces with two equivalent W(1)O6 octahedra. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form SmO6 octahedra that share corners with two equivalent Sm(3)O6 octahedra, corners with four equivalent W(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Sm site, Sm(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form SmO6 octahedra that share corners with two equivalent Sm(3)O6 octahedra, corners with four equivalent W(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Sm site, Sm(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form SmO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra, corners with four equivalent Sm(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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, corners with four equivalent Sm(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Sm(1), and one W(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sm(2), and one Sm(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sm(2), and one W(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Sm(1), and one Sm(3) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Sm2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Sm(1), and one W(1) atom. is represented by the CIF card [CIF]
data_Ba3Sm2WO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.750
_cell_length_b   10.750
_cell_length_c   10.750
_cell_angle_alpha   146.468
_cell_angle_beta   131.652
_cell_angle_gamma   60.120
_symmetry_Int_Tables_number   1
_cell_volume   508.059
_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  0.579  0.840  0.740  1.0
  Ba  Ba1  1  0.265  0.500  0.765  1.0
  Ba  Ba2  1  0.900  0.160  0.740  1.0
  Ba  Ba3  1  0.100  0.840  0.260  1.0
  Ba  Ba4  1  0.735  0.500  0.235  1.0
  Ba  Ba5  1  0.421  0.160  0.260  1.0
  Sm  Sm6  1  0.326  0.326  0.000  1.0
  Sm  Sm7  1  0.000  0.000  0.000  1.0
  Sm  Sm8  1  0.674  0.674  0.000  1.0
  Sm  Sm9  1  0.500  0.000  0.500  1.0
  W  W10  1  0.165  0.665  0.500  1.0
  W  W11  1  0.835  0.335  0.500  1.0
  O  O12  1  0.606  0.331  0.275  1.0
  O  O13  1  0.247  0.000  0.247  1.0
  O  O14  1  0.944  0.669  0.275  1.0
  O  O15  1  0.910  0.635  0.725  1.0
  O  O16  1  0.590  0.341  0.751  1.0
  O  O17  1  0.239  0.964  0.725  1.0
  O  O18  1  0.761  0.487  0.725  1.0
  O  O19  1  0.410  0.160  0.751  1.0
  O  O20  1  0.090  0.816  0.725  1.0
  O  O21  1  0.056  0.331  0.725  1.0
  O  O22  1  0.753  0.000  0.753  1.0
  O  O23  1  0.394  0.669  0.725  1.0
  O  O24  1  0.761  0.036  0.275  1.0
  O  O25  1  0.410  0.659  0.249  1.0
  O  O26  1  0.090  0.365  0.275  1.0
  O  O27  1  0.910  0.184  0.275  1.0
  O  O28  1  0.590  0.840  0.249  1.0
  O  O29  1  0.239  0.513  0.275  1.0
[/CIF]
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