The compound described by BaTb2SmO6 crystallizes in the tetragonal P4_2/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent Ba(2)O12 cuboctahedra and faces with eight equivalent Tb(1)O6 octahedra. Tb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TbO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-40°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. In the second Sm site, Sm(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Tb(1), and one Sm(2) atom. In the second O site, O(1) is bonded to one Ba(1), two equivalent Tb(1), and one Sm(1) atom to form a mixture of distorted corner and edge-sharing OBaTb2Sm tetrahedra. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Tb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTb2SmO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.657
_cell_length_b   8.657
_cell_length_c   8.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   660.065
_cell_formula_units_Z   4
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  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
  Tb  Tb4  1  0.755  0.755  0.750  1.0
  Tb  Tb5  1  0.245  0.755  0.750  1.0
  Tb  Tb6  1  0.755  0.755  0.250  1.0
  Tb  Tb7  1  0.245  0.755  0.250  1.0
  Tb  Tb8  1  0.755  0.245  0.750  1.0
  Tb  Tb9  1  0.245  0.245  0.750  1.0
  Tb  Tb10  1  0.755  0.245  0.250  1.0
  Tb  Tb11  1  0.245  0.245  0.250  1.0
  Sm  Sm12  1  0.000  0.000  0.000  1.0
  Sm  Sm13  1  0.500  0.000  0.000  1.0
  Sm  Sm14  1  0.000  0.000  0.500  1.0
  Sm  Sm15  1  0.000  0.500  0.500  1.0
  O  O16  1  0.000  0.789  0.832  1.0
  O  O17  1  0.500  0.762  0.712  1.0
  O  O18  1  0.000  0.789  0.168  1.0
  O  O19  1  0.500  0.762  0.288  1.0
  O  O20  1  0.000  0.211  0.832  1.0
  O  O21  1  0.500  0.238  0.712  1.0
  O  O22  1  0.000  0.211  0.168  1.0
  O  O23  1  0.500  0.238  0.288  1.0
  O  O24  1  0.789  0.000  0.668  1.0
  O  O25  1  0.211  0.000  0.668  1.0
  O  O26  1  0.789  0.000  0.332  1.0
  O  O27  1  0.211  0.000  0.332  1.0
  O  O28  1  0.762  0.500  0.788  1.0
  O  O29  1  0.238  0.500  0.788  1.0
  O  O30  1  0.762  0.500  0.212  1.0
  O  O31  1  0.238  0.500  0.212  1.0
  O  O32  1  0.701  0.823  0.000  1.0
  O  O33  1  0.299  0.823  0.000  1.0
  O  O34  1  0.823  0.701  0.500  1.0
  O  O35  1  0.177  0.701  0.500  1.0
  O  O36  1  0.701  0.177  0.000  1.0
  O  O37  1  0.299  0.177  0.000  1.0
  O  O38  1  0.823  0.299  0.500  1.0
  O  O39  1  0.177  0.299  0.500  1.0
[/CIF]
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The compound described by BaTb2SmO6 crystallizes in the tetragonal P4_2/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent Ba(2)O12 cuboctahedra and faces with eight equivalent Tb(1)O6 octahedra. Tb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TbO6 octahedra that share corners with six equivalent Tb(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-40°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. In the second Sm site, Sm(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Tb(1), and one Sm(2) atom. In the second O site, O(1) is bonded to one Ba(1), two equivalent Tb(1), and one Sm(1) atom to form a mixture of distorted corner and edge-sharing OBaTb2Sm tetrahedra. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Tb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTb2SmO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.657
_cell_length_b   8.657
_cell_length_c   8.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   660.065
_cell_formula_units_Z   4
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  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
  Tb  Tb4  1  0.755  0.755  0.750  1.0
  Tb  Tb5  1  0.245  0.755  0.750  1.0
  Tb  Tb6  1  0.755  0.755  0.250  1.0
  Tb  Tb7  1  0.245  0.755  0.250  1.0
  Tb  Tb8  1  0.755  0.245  0.750  1.0
  Tb  Tb9  1  0.245  0.245  0.750  1.0
  Tb  Tb10  1  0.755  0.245  0.250  1.0
  Tb  Tb11  1  0.245  0.245  0.250  1.0
  Sm  Sm12  1  0.000  0.000  0.000  1.0
  Sm  Sm13  1  0.500  0.000  0.000  1.0
  Sm  Sm14  1  0.000  0.000  0.500  1.0
  Sm  Sm15  1  0.000  0.500  0.500  1.0
  O  O16  1  0.000  0.789  0.832  1.0
  O  O17  1  0.500  0.762  0.712  1.0
  O  O18  1  0.000  0.789  0.168  1.0
  O  O19  1  0.500  0.762  0.288  1.0
  O  O20  1  0.000  0.211  0.832  1.0
  O  O21  1  0.500  0.238  0.712  1.0
  O  O22  1  0.000  0.211  0.168  1.0
  O  O23  1  0.500  0.238  0.288  1.0
  O  O24  1  0.789  0.000  0.668  1.0
  O  O25  1  0.211  0.000  0.668  1.0
  O  O26  1  0.789  0.000  0.332  1.0
  O  O27  1  0.211  0.000  0.332  1.0
  O  O28  1  0.762  0.500  0.788  1.0
  O  O29  1  0.238  0.500  0.788  1.0
  O  O30  1  0.762  0.500  0.212  1.0
  O  O31  1  0.238  0.500  0.212  1.0
  O  O32  1  0.701  0.823  0.000  1.0
  O  O33  1  0.299  0.823  0.000  1.0
  O  O34  1  0.823  0.701  0.500  1.0
  O  O35  1  0.177  0.701  0.500  1.0
  O  O36  1  0.701  0.177  0.000  1.0
  O  O37  1  0.299  0.177  0.000  1.0
  O  O38  1  0.823  0.299  0.500  1.0
  O  O39  1  0.177  0.299  0.500  1.0
[/CIF]
.