The material described by Ba3Cu3Sc4O12 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one Cu(1), four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(2)O12 cuboctahedra and faces with eight equivalent Sc(1)O6 octahedra. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), two equivalent Sc(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Ba3Sc4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.503
_cell_length_b   9.503
_cell_length_c   9.503
_cell_angle_alpha   101.430
_cell_angle_beta   101.430
_cell_angle_gamma   127.133
_symmetry_Int_Tables_number   1
_cell_volume   612.732
_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  0.277  0.223  0.500  1.0
  Ba  Ba1  1  0.223  0.723  0.946  1.0
  Ba  Ba2  1  0.777  0.277  0.054  1.0
  Ba  Ba3  1  0.723  0.777  0.500  1.0
  Ba  Ba4  1  0.500  0.500  0.000  1.0
  Ba  Ba5  1  0.000  0.000  0.000  1.0
  Sc  Sc6  1  0.009  0.250  0.759  1.0
  Sc  Sc7  1  0.250  0.491  0.241  1.0
  Sc  Sc8  1  0.250  0.009  0.759  1.0
  Sc  Sc9  1  0.491  0.250  0.241  1.0
  Sc  Sc10  1  0.991  0.750  0.241  1.0
  Sc  Sc11  1  0.750  0.509  0.759  1.0
  Sc  Sc12  1  0.750  0.991  0.241  1.0
  Sc  Sc13  1  0.509  0.750  0.759  1.0
  Cu  Cu14  1  0.104  0.396  0.500  1.0
  Cu  Cu15  1  0.396  0.896  0.293  1.0
  Cu  Cu16  1  0.604  0.104  0.707  1.0
  Cu  Cu17  1  0.896  0.604  0.500  1.0
  Cu  Cu18  1  0.750  0.250  0.500  1.0
  Cu  Cu19  1  0.250  0.750  0.500  1.0
  O  O20  1  0.262  0.999  0.261  1.0
  O  O21  1  0.738  0.001  0.739  1.0
  O  O22  1  0.999  0.738  0.736  1.0
  O  O23  1  0.001  0.262  0.264  1.0
  O  O24  1  0.238  0.499  0.736  1.0
  O  O25  1  0.499  0.762  0.261  1.0
  O  O26  1  0.501  0.238  0.739  1.0
  O  O27  1  0.762  0.501  0.264  1.0
  O  O28  1  0.123  0.377  0.000  1.0
  O  O29  1  0.377  0.377  0.255  1.0
  O  O30  1  0.123  0.123  0.745  1.0
  O  O31  1  0.377  0.123  0.000  1.0
  O  O32  1  0.877  0.623  0.000  1.0
  O  O33  1  0.623  0.623  0.745  1.0
  O  O34  1  0.877  0.877  0.255  1.0
  O  O35  1  0.623  0.877  0.000  1.0
  O  O36  1  0.615  0.115  0.268  1.0
  O  O37  1  0.847  0.347  0.732  1.0
  O  O38  1  0.115  0.847  0.500  1.0
  O  O39  1  0.347  0.615  0.500  1.0
  O  O40  1  0.653  0.385  0.500  1.0
  O  O41  1  0.385  0.885  0.732  1.0
  O  O42  1  0.153  0.653  0.268  1.0
  O  O43  1  0.885  0.153  0.500  1.0
[/CIF]
.
The material described by Ba3Cu3Sc4O12 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one Cu(1), four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(2)O12 cuboctahedra and faces with eight equivalent Sc(1)O6 octahedra. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), two equivalent Sc(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), one Cu(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Ba3Sc4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.503
_cell_length_b   9.503
_cell_length_c   9.503
_cell_angle_alpha   101.430
_cell_angle_beta   101.430
_cell_angle_gamma   127.133
_symmetry_Int_Tables_number   1
_cell_volume   612.732
_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  0.277  0.223  0.500  1.0
  Ba  Ba1  1  0.223  0.723  0.946  1.0
  Ba  Ba2  1  0.777  0.277  0.054  1.0
  Ba  Ba3  1  0.723  0.777  0.500  1.0
  Ba  Ba4  1  0.500  0.500  0.000  1.0
  Ba  Ba5  1  0.000  0.000  0.000  1.0
  Sc  Sc6  1  0.009  0.250  0.759  1.0
  Sc  Sc7  1  0.250  0.491  0.241  1.0
  Sc  Sc8  1  0.250  0.009  0.759  1.0
  Sc  Sc9  1  0.491  0.250  0.241  1.0
  Sc  Sc10  1  0.991  0.750  0.241  1.0
  Sc  Sc11  1  0.750  0.509  0.759  1.0
  Sc  Sc12  1  0.750  0.991  0.241  1.0
  Sc  Sc13  1  0.509  0.750  0.759  1.0
  Cu  Cu14  1  0.104  0.396  0.500  1.0
  Cu  Cu15  1  0.396  0.896  0.293  1.0
  Cu  Cu16  1  0.604  0.104  0.707  1.0
  Cu  Cu17  1  0.896  0.604  0.500  1.0
  Cu  Cu18  1  0.750  0.250  0.500  1.0
  Cu  Cu19  1  0.250  0.750  0.500  1.0
  O  O20  1  0.262  0.999  0.261  1.0
  O  O21  1  0.738  0.001  0.739  1.0
  O  O22  1  0.999  0.738  0.736  1.0
  O  O23  1  0.001  0.262  0.264  1.0
  O  O24  1  0.238  0.499  0.736  1.0
  O  O25  1  0.499  0.762  0.261  1.0
  O  O26  1  0.501  0.238  0.739  1.0
  O  O27  1  0.762  0.501  0.264  1.0
  O  O28  1  0.123  0.377  0.000  1.0
  O  O29  1  0.377  0.377  0.255  1.0
  O  O30  1  0.123  0.123  0.745  1.0
  O  O31  1  0.377  0.123  0.000  1.0
  O  O32  1  0.877  0.623  0.000  1.0
  O  O33  1  0.623  0.623  0.745  1.0
  O  O34  1  0.877  0.877  0.255  1.0
  O  O35  1  0.623  0.877  0.000  1.0
  O  O36  1  0.615  0.115  0.268  1.0
  O  O37  1  0.847  0.347  0.732  1.0
  O  O38  1  0.115  0.847  0.500  1.0
  O  O39  1  0.347  0.615  0.500  1.0
  O  O40  1  0.653  0.385  0.500  1.0
  O  O41  1  0.385  0.885  0.732  1.0
  O  O42  1  0.153  0.653  0.268  1.0
  O  O43  1  0.885  0.153  0.500  1.0
[/CIF]
.