The material described by BaGdCuBO5 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 Gd sites. In the first Gd site, Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Gd site, Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form 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 Ba(1,1); two Gd(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 Gd(1,1); and two Cu(1,1) atoms. is represented by the CIF card [CIF]
data_BaGdCuBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.513
_cell_length_c   7.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.191
_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  0.011  1.0
  Ba  Ba1  1  0.500  0.500  0.011  1.0
  Gd  Gd2  1  0.000  0.000  0.515  1.0
  Gd  Gd3  1  0.500  0.500  0.515  1.0
  Cu  Cu4  1  0.500  0.000  0.733  1.0
  Cu  Cu5  1  0.000  0.500  0.733  1.0
  B  B6  1  0.500  0.000  0.252  1.0
  B  B7  1  0.000  0.500  0.252  1.0
  O  O8  1  0.157  0.657  0.340  1.0
  O  O9  1  0.843  0.343  0.340  1.0
  O  O10  1  0.343  0.157  0.340  1.0
  O  O11  1  0.657  0.843  0.340  1.0
  O  O12  1  0.500  0.000  0.067  1.0
  O  O13  1  0.000  0.500  0.067  1.0
  O  O14  1  0.253  0.753  0.713  1.0
  O  O15  1  0.747  0.247  0.713  1.0
  O  O16  1  0.247  0.253  0.713  1.0
  O  O17  1  0.753  0.747  0.713  1.0
[/CIF]
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The material described by BaGdCuBO5 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 Gd sites. In the first Gd site, Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Gd site, Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form 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 Ba(1,1); two Gd(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 Gd(1,1); and two Cu(1,1) atoms. is represented by the CIF card [CIF]
data_BaGdCuBO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.513
_cell_length_b   5.513
_cell_length_c   7.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.191
_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  0.011  1.0
  Ba  Ba1  1  0.500  0.500  0.011  1.0
  Gd  Gd2  1  0.000  0.000  0.515  1.0
  Gd  Gd3  1  0.500  0.500  0.515  1.0
  Cu  Cu4  1  0.500  0.000  0.733  1.0
  Cu  Cu5  1  0.000  0.500  0.733  1.0
  B  B6  1  0.500  0.000  0.252  1.0
  B  B7  1  0.000  0.500  0.252  1.0
  O  O8  1  0.157  0.657  0.340  1.0
  O  O9  1  0.843  0.343  0.340  1.0
  O  O10  1  0.343  0.157  0.340  1.0
  O  O11  1  0.657  0.843  0.340  1.0
  O  O12  1  0.500  0.000  0.067  1.0
  O  O13  1  0.000  0.500  0.067  1.0
  O  O14  1  0.253  0.753  0.713  1.0
  O  O15  1  0.747  0.247  0.713  1.0
  O  O16  1  0.247  0.253  0.713  1.0
  O  O17  1  0.753  0.747  0.713  1.0
[/CIF]
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