The compound described by Ba2Ca2TbTi3(CuO7)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cu(1)O5 square pyramids. Ca(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. Tb(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), and four equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Cu(1)O5 square pyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to one O(4) and four equivalent O(1) atoms to form CuO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Tb(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ti(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 8°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ba2Ca2TbTi3(CuO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.913
_cell_length_b   3.913
_cell_length_c   19.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.573
_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  0.307  1.0
  Ba  Ba1  1  0.500  0.500  0.693  1.0
  Ca  Ca2  1  0.500  0.500  0.102  1.0
  Ca  Ca3  1  0.500  0.500  0.898  1.0
  Tb  Tb4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.199  1.0
  Ti  Ti6  1  0.000  0.000  0.801  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  Cu  Cu8  1  0.000  0.000  0.413  1.0
  Cu  Cu9  1  0.000  0.000  0.587  1.0
  O  O10  1  0.000  0.500  0.429  1.0
  O  O11  1  0.000  0.500  0.571  1.0
  O  O12  1  0.500  0.000  0.571  1.0
  O  O13  1  0.500  0.000  0.429  1.0
  O  O14  1  0.000  0.000  0.098  1.0
  O  O15  1  0.000  0.000  0.902  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.500  0.000  0.000  1.0
  O  O18  1  0.000  0.000  0.298  1.0
  O  O19  1  0.000  0.000  0.702  1.0
  O  O20  1  0.000  0.500  0.194  1.0
  O  O21  1  0.000  0.500  0.806  1.0
  O  O22  1  0.500  0.000  0.806  1.0
  O  O23  1  0.500  0.000  0.194  1.0
[/CIF]
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The compound described by Ba2Ca2TbTi3(CuO7)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cu(1)O5 square pyramids. Ca(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with five equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. Tb(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), and four equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Cu(1)O5 square pyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to one O(4) and four equivalent O(1) atoms to form CuO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Tb(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ti(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 8°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ba2Ca2TbTi3(CuO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.913
_cell_length_b   3.913
_cell_length_c   19.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.573
_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  0.307  1.0
  Ba  Ba1  1  0.500  0.500  0.693  1.0
  Ca  Ca2  1  0.500  0.500  0.102  1.0
  Ca  Ca3  1  0.500  0.500  0.898  1.0
  Tb  Tb4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.199  1.0
  Ti  Ti6  1  0.000  0.000  0.801  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  Cu  Cu8  1  0.000  0.000  0.413  1.0
  Cu  Cu9  1  0.000  0.000  0.587  1.0
  O  O10  1  0.000  0.500  0.429  1.0
  O  O11  1  0.000  0.500  0.571  1.0
  O  O12  1  0.500  0.000  0.571  1.0
  O  O13  1  0.500  0.000  0.429  1.0
  O  O14  1  0.000  0.000  0.098  1.0
  O  O15  1  0.000  0.000  0.902  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.500  0.000  0.000  1.0
  O  O18  1  0.000  0.000  0.298  1.0
  O  O19  1  0.000  0.000  0.702  1.0
  O  O20  1  0.000  0.500  0.194  1.0
  O  O21  1  0.000  0.500  0.806  1.0
  O  O22  1  0.500  0.000  0.806  1.0
  O  O23  1  0.500  0.000  0.194  1.0
[/CIF]
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