The material described by Ba2Sm2Ti2Cu2O11 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Sm(2)O12 cuboctahedra,  a faceface with one Sm(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cu(1)O5 square pyramids. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the second Sm site, Sm(2) is bonded to four equivalent O(4) and eight equivalent O(1) atoms to form SmO12 cuboctahedra that share corners with four equivalent Sm(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sm(2)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with five equivalent Ti(1)O6 octahedra,  a cornercorner with one Cu(1)O5 square pyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sm(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-13°. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted CuO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sm(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Ti(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sm(2) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ba2Sm2Ti2Cu2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.922
_cell_length_b   3.922
_cell_length_c   16.129
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.089
_cell_formula_units_Z   1
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  0.266  1.0
  Ba  Ba1  1  0.500  0.500  0.734  1.0
  Sm  Sm2  1  0.500  0.500  0.500  1.0
  Sm  Sm3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.123  1.0
  Ti  Ti5  1  0.000  0.000  0.877  1.0
  Cu  Cu6  1  0.000  0.000  0.396  1.0
  Cu  Cu7  1  0.000  0.000  0.604  1.0
  O  O8  1  0.000  0.500  0.109  1.0
  O  O9  1  0.000  0.500  0.891  1.0
  O  O10  1  0.500  0.000  0.109  1.0
  O  O11  1  0.500  0.000  0.891  1.0
  O  O12  1  0.000  0.500  0.407  1.0
  O  O13  1  0.000  0.500  0.593  1.0
  O  O14  1  0.500  0.000  0.407  1.0
  O  O15  1  0.500  0.000  0.593  1.0
  O  O16  1  0.000  0.000  0.239  1.0
  O  O17  1  0.000  0.000  0.761  1.0
  O  O18  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ba2Sm2Ti2Cu2O11 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Sm(2)O12 cuboctahedra,  a faceface with one Sm(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cu(1)O5 square pyramids. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the second Sm site, Sm(2) is bonded to four equivalent O(4) and eight equivalent O(1) atoms to form SmO12 cuboctahedra that share corners with four equivalent Sm(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sm(2)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with five equivalent Ti(1)O6 octahedra,  a cornercorner with one Cu(1)O5 square pyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sm(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-13°. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted CuO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sm(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Ti(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sm(2) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ba2Sm2Ti2Cu2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.922
_cell_length_b   3.922
_cell_length_c   16.129
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.089
_cell_formula_units_Z   1
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  0.266  1.0
  Ba  Ba1  1  0.500  0.500  0.734  1.0
  Sm  Sm2  1  0.500  0.500  0.500  1.0
  Sm  Sm3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.123  1.0
  Ti  Ti5  1  0.000  0.000  0.877  1.0
  Cu  Cu6  1  0.000  0.000  0.396  1.0
  Cu  Cu7  1  0.000  0.000  0.604  1.0
  O  O8  1  0.000  0.500  0.109  1.0
  O  O9  1  0.000  0.500  0.891  1.0
  O  O10  1  0.500  0.000  0.109  1.0
  O  O11  1  0.500  0.000  0.891  1.0
  O  O12  1  0.000  0.500  0.407  1.0
  O  O13  1  0.000  0.500  0.593  1.0
  O  O14  1  0.500  0.000  0.407  1.0
  O  O15  1  0.500  0.000  0.593  1.0
  O  O16  1  0.000  0.000  0.239  1.0
  O  O17  1  0.000  0.000  0.761  1.0
  O  O18  1  0.000  0.000  0.000  1.0
[/CIF]
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