The material structure described by BaSmCuBO5 crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Sm(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Sm(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Cu(1), and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_BaSmCuBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.527
_cell_length_b   5.527
_cell_length_c   7.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.869
_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  0.000  0.000  0.008  1.0
  Ba  Ba1  1  0.500  0.500  0.008  1.0
  Sm  Sm2  1  0.000  0.000  0.513  1.0
  Sm  Sm3  1  0.500  0.500  0.513  1.0
  Cu  Cu4  1  0.500  0.000  0.732  1.0
  Cu  Cu5  1  0.000  0.500  0.732  1.0
  B  B6  1  0.500  0.000  0.253  1.0
  B  B7  1  0.000  0.500  0.253  1.0
  O  O8  1  0.156  0.656  0.340  1.0
  O  O9  1  0.844  0.344  0.340  1.0
  O  O10  1  0.344  0.156  0.340  1.0
  O  O11  1  0.656  0.844  0.340  1.0
  O  O12  1  0.500  0.000  0.069  1.0
  O  O13  1  0.000  0.500  0.069  1.0
  O  O14  1  0.252  0.752  0.714  1.0
  O  O15  1  0.748  0.248  0.714  1.0
  O  O16  1  0.248  0.252  0.714  1.0
  O  O17  1  0.752  0.748  0.714  1.0
[/CIF]
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The material structure described by BaSmCuBO5 crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Sm(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form distorted corner-sharing CuO5 square pyramids. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), two equivalent Sm(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Cu(1), and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_BaSmCuBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.527
_cell_length_b   5.527
_cell_length_c   7.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.869
_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  0.000  0.000  0.008  1.0
  Ba  Ba1  1  0.500  0.500  0.008  1.0
  Sm  Sm2  1  0.000  0.000  0.513  1.0
  Sm  Sm3  1  0.500  0.500  0.513  1.0
  Cu  Cu4  1  0.500  0.000  0.732  1.0
  Cu  Cu5  1  0.000  0.500  0.732  1.0
  B  B6  1  0.500  0.000  0.253  1.0
  B  B7  1  0.000  0.500  0.253  1.0
  O  O8  1  0.156  0.656  0.340  1.0
  O  O9  1  0.844  0.344  0.340  1.0
  O  O10  1  0.344  0.156  0.340  1.0
  O  O11  1  0.656  0.844  0.340  1.0
  O  O12  1  0.500  0.000  0.069  1.0
  O  O13  1  0.000  0.500  0.069  1.0
  O  O14  1  0.252  0.752  0.714  1.0
  O  O15  1  0.748  0.248  0.714  1.0
  O  O16  1  0.248  0.252  0.714  1.0
  O  O17  1  0.752  0.748  0.714  1.0
[/CIF]
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