The material described by Ba2MgTb2Ti2Cu2O11 crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(4) and four equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(5), and four equivalent O(7) atoms. Mg(1) is bonded in a 4-coordinate geometry to one Ba(2) and four equivalent O(3) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a body-centered cubic geometry to four equivalent O(6) and four equivalent O(7) atoms. In the second Tb site, Tb(2) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), and four equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second Ti site, Ti(2) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ti(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Tb(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to four equivalent Ba(2) and one Ti(2) atom. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Tb(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Tb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-69°. In the seventh O site, O(7) is bonded to two equivalent Ba(2), two equivalent Tb(1), and two equivalent Cu(2) atoms to form a mixture of edge, face, and corner-sharing OBa2Tb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tb2MgTi2Cu2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.958
_cell_length_b   3.958
_cell_length_c   17.499
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.206
_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  0.217  1.0
  Ba  Ba1  1  0.500  0.500  0.823  1.0
  Tb  Tb2  1  0.500  0.500  0.018  1.0
  Tb  Tb3  1  0.500  0.500  0.455  1.0
  Mg  Mg4  1  0.500  0.500  0.640  1.0
  Ti  Ti5  1  0.000  0.000  0.365  1.0
  Ti  Ti6  1  0.000  0.000  0.608  1.0
  Cu  Cu7  1  0.000  0.000  0.095  1.0
  Cu  Cu8  1  0.000  0.000  0.933  1.0
  O  O9  1  0.000  0.000  0.489  1.0
  O  O10  1  0.000  0.500  0.382  1.0
  O  O11  1  0.500  0.000  0.382  1.0
  O  O12  1  0.000  0.500  0.603  1.0
  O  O13  1  0.500  0.000  0.603  1.0
  O  O14  1  0.000  0.000  0.261  1.0
  O  O15  1  0.000  0.000  0.717  1.0
  O  O16  1  0.000  0.500  0.097  1.0
  O  O17  1  0.500  0.000  0.097  1.0
  O  O18  1  0.000  0.500  0.927  1.0
  O  O19  1  0.500  0.000  0.927  1.0
[/CIF]
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The material described by Ba2MgTb2Ti2Cu2O11 crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(4) and four equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(5), and four equivalent O(7) atoms. Mg(1) is bonded in a 4-coordinate geometry to one Ba(2) and four equivalent O(3) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a body-centered cubic geometry to four equivalent O(6) and four equivalent O(7) atoms. In the second Tb site, Tb(2) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), and four equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second Ti site, Ti(2) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ti(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Tb(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to four equivalent Ba(2) and one Ti(2) atom. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Tb(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Tb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-69°. In the seventh O site, O(7) is bonded to two equivalent Ba(2), two equivalent Tb(1), and two equivalent Cu(2) atoms to form a mixture of edge, face, and corner-sharing OBa2Tb2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Tb2MgTi2Cu2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.958
_cell_length_b   3.958
_cell_length_c   17.499
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.206
_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  0.217  1.0
  Ba  Ba1  1  0.500  0.500  0.823  1.0
  Tb  Tb2  1  0.500  0.500  0.018  1.0
  Tb  Tb3  1  0.500  0.500  0.455  1.0
  Mg  Mg4  1  0.500  0.500  0.640  1.0
  Ti  Ti5  1  0.000  0.000  0.365  1.0
  Ti  Ti6  1  0.000  0.000  0.608  1.0
  Cu  Cu7  1  0.000  0.000  0.095  1.0
  Cu  Cu8  1  0.000  0.000  0.933  1.0
  O  O9  1  0.000  0.000  0.489  1.0
  O  O10  1  0.000  0.500  0.382  1.0
  O  O11  1  0.500  0.000  0.382  1.0
  O  O12  1  0.000  0.500  0.603  1.0
  O  O13  1  0.500  0.000  0.603  1.0
  O  O14  1  0.000  0.000  0.261  1.0
  O  O15  1  0.000  0.000  0.717  1.0
  O  O16  1  0.000  0.500  0.097  1.0
  O  O17  1  0.500  0.000  0.097  1.0
  O  O18  1  0.000  0.500  0.927  1.0
  O  O19  1  0.500  0.000  0.927  1.0
[/CIF]
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