The compound described by Ba4Tm2Cu6O13 crystallizes in the orthorhombic Fmmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(2), and four equivalent O(1) atoms. Tm(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a T-shaped geometry to one O(5) and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. In the second O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms to form distorted corner-sharing OBa2Tm2Cu2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Tm2Cu6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.602
_cell_length_b   12.583
_cell_length_c   5.497
_cell_angle_alpha   77.593
_cell_angle_beta   77.193
_cell_angle_gamma   25.214
_symmetry_Int_Tables_number   1
_cell_volume   361.885
_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  0.854  0.337  0.146  1.0
  Ba  Ba1  1  0.337  0.854  0.663  1.0
  Ba  Ba2  1  0.146  0.663  0.854  1.0
  Ba  Ba3  1  0.663  0.146  0.337  1.0
  Tm  Tm4  1  0.500  0.000  0.500  1.0
  Tm  Tm5  1  0.000  0.500  0.000  1.0
  Cu  Cu6  1  0.434  0.931  0.069  1.0
  Cu  Cu7  1  0.931  0.434  0.566  1.0
  Cu  Cu8  1  0.566  0.069  0.931  1.0
  Cu  Cu9  1  0.069  0.566  0.434  1.0
  Cu  Cu10  1  0.242  0.758  0.242  1.0
  Cu  Cu11  1  0.758  0.242  0.758  1.0
  O  O12  1  0.347  0.804  0.196  1.0
  O  O13  1  0.804  0.347  0.653  1.0
  O  O14  1  0.653  0.196  0.804  1.0
  O  O15  1  0.196  0.653  0.347  1.0
  O  O16  1  0.192  0.192  0.308  1.0
  O  O17  1  0.692  0.692  0.808  1.0
  O  O18  1  0.308  0.308  0.192  1.0
  O  O19  1  0.808  0.808  0.692  1.0
  O  O20  1  0.692  0.692  0.308  1.0
  O  O21  1  0.190  0.190  0.810  1.0
  O  O22  1  0.810  0.810  0.190  1.0
  O  O23  1  0.308  0.308  0.692  1.0
  O  O24  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Ba4Tm2Cu6O13 crystallizes in the orthorhombic Fmmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(2), and four equivalent O(1) atoms. Tm(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a T-shaped geometry to one O(5) and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. In the second O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Cu(1), and one Cu(2) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms to form distorted corner-sharing OBa2Tm2Cu2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Tm2Cu6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.602
_cell_length_b   12.583
_cell_length_c   5.497
_cell_angle_alpha   77.593
_cell_angle_beta   77.193
_cell_angle_gamma   25.214
_symmetry_Int_Tables_number   1
_cell_volume   361.885
_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  0.854  0.337  0.146  1.0
  Ba  Ba1  1  0.337  0.854  0.663  1.0
  Ba  Ba2  1  0.146  0.663  0.854  1.0
  Ba  Ba3  1  0.663  0.146  0.337  1.0
  Tm  Tm4  1  0.500  0.000  0.500  1.0
  Tm  Tm5  1  0.000  0.500  0.000  1.0
  Cu  Cu6  1  0.434  0.931  0.069  1.0
  Cu  Cu7  1  0.931  0.434  0.566  1.0
  Cu  Cu8  1  0.566  0.069  0.931  1.0
  Cu  Cu9  1  0.069  0.566  0.434  1.0
  Cu  Cu10  1  0.242  0.758  0.242  1.0
  Cu  Cu11  1  0.758  0.242  0.758  1.0
  O  O12  1  0.347  0.804  0.196  1.0
  O  O13  1  0.804  0.347  0.653  1.0
  O  O14  1  0.653  0.196  0.804  1.0
  O  O15  1  0.196  0.653  0.347  1.0
  O  O16  1  0.192  0.192  0.308  1.0
  O  O17  1  0.692  0.692  0.808  1.0
  O  O18  1  0.308  0.308  0.192  1.0
  O  O19  1  0.808  0.808  0.692  1.0
  O  O20  1  0.692  0.692  0.308  1.0
  O  O21  1  0.190  0.190  0.810  1.0
  O  O22  1  0.810  0.810  0.190  1.0
  O  O23  1  0.308  0.308  0.692  1.0
  O  O24  1  0.000  0.000  0.000  1.0
[/CIF]
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