The compound described by BaTbCuBO5 crystallizes in the tetragonal P4bm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Tb site, Tb(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. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second B site, 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 Ba(1,1); two Tb(1,1); and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four Ba(1,1); one Cu(1); and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two Ba(1,1); two Tb(1,1); and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_BaTbCuBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.489
_cell_length_b   5.489
_cell_length_c   7.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.143
_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  0.007  1.0
  Ba  Ba1  1  0.500  0.500  0.007  1.0
  Tb  Tb2  1  0.000  0.000  0.514  1.0
  Tb  Tb3  1  0.500  0.500  0.514  1.0
  Cu  Cu4  1  0.500  0.000  0.728  1.0
  Cu  Cu5  1  0.000  0.500  0.728  1.0
  B  B6  1  0.500  0.000  0.256  1.0
  B  B7  1  0.000  0.500  0.256  1.0
  O  O8  1  0.158  0.658  0.344  1.0
  O  O9  1  0.842  0.342  0.344  1.0
  O  O10  1  0.342  0.158  0.344  1.0
  O  O11  1  0.658  0.842  0.344  1.0
  O  O12  1  0.500  0.000  0.070  1.0
  O  O13  1  0.000  0.500  0.070  1.0
  O  O14  1  0.253  0.753  0.710  1.0
  O  O15  1  0.747  0.247  0.710  1.0
  O  O16  1  0.247  0.253  0.710  1.0
  O  O17  1  0.753  0.747  0.710  1.0
[/CIF]
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The compound described by BaTbCuBO5 crystallizes in the tetragonal P4bm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Tb site, Tb(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. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second B site, 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 Ba(1,1); two Tb(1,1); and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four Ba(1,1); one Cu(1); and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two Ba(1,1); two Tb(1,1); and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_BaTbCuBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.489
_cell_length_b   5.489
_cell_length_c   7.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.143
_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  0.007  1.0
  Ba  Ba1  1  0.500  0.500  0.007  1.0
  Tb  Tb2  1  0.000  0.000  0.514  1.0
  Tb  Tb3  1  0.500  0.500  0.514  1.0
  Cu  Cu4  1  0.500  0.000  0.728  1.0
  Cu  Cu5  1  0.000  0.500  0.728  1.0
  B  B6  1  0.500  0.000  0.256  1.0
  B  B7  1  0.000  0.500  0.256  1.0
  O  O8  1  0.158  0.658  0.344  1.0
  O  O9  1  0.842  0.342  0.344  1.0
  O  O10  1  0.342  0.158  0.344  1.0
  O  O11  1  0.658  0.842  0.344  1.0
  O  O12  1  0.500  0.000  0.070  1.0
  O  O13  1  0.000  0.500  0.070  1.0
  O  O14  1  0.253  0.753  0.710  1.0
  O  O15  1  0.747  0.247  0.710  1.0
  O  O16  1  0.247  0.253  0.710  1.0
  O  O17  1  0.753  0.747  0.710  1.0
[/CIF]
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