The material described by Ba11Cu5Bi8O29 crystallizes in the monoclinic C2/m space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(11), one O(13), one O(8), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(11), and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), two equivalent O(12), and two equivalent O(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(9), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the fifth Ba site, Ba(5) is bonded to one O(1), one O(12), one O(8), and three equivalent O(4) atoms to form distorted BaO6 octahedra that share corners with two equivalent Ba(5)O6 octahedra,  a cornercorner with one Bi(2)O5 square pyramid,  a cornercorner with one Bi(4)O5 square pyramid, edges with two equivalent Ba(5)O6 octahedra, and edges with two equivalent Bi(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 37°. In the sixth Ba site, Ba(6) is bonded in a 4-coordinate geometry to two equivalent O(10) and two equivalent O(13) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one O(6), two equivalent O(2), and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(12), one O(13), and two equivalent O(2) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one O(11), one O(8), one O(9), and two equivalent O(7) atoms. In the second Bi site, Bi(2) is bonded to one O(4), one O(7), one O(9), and two equivalent O(1) atoms to form BiO5 square pyramids that share  a cornercorner with one Ba(5)O6 octahedra,  a cornercorner with one Bi(4)O5 square pyramid, corners with two equivalent Bi(2)O5 square pyramids, edges with two equivalent Ba(5)O6 octahedra, and edges with two equivalent Bi(4)O5 square pyramids. The corner-sharing octahedral tilt angles are 68°. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to one O(10), one O(6), and two equivalent O(8) atoms. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(3), one O(7), and two equivalent O(9) atoms to form distorted BiO5 square pyramids that share  a cornercorner with one Ba(5)O6 octahedra,  a cornercorner with one Bi(2)O5 square pyramid, corners with two equivalent Bi(4)O5 square pyramids, and edges with two equivalent Bi(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded to one Ba(3), one Ba(5), one Bi(4), and two equivalent Bi(2) atoms to form distorted OBa2Bi3 square pyramids that share corners with two equivalent O(1)Ba2Bi3 square pyramids,  a cornercorner with one O(4)Ba3Bi tetrahedra,  a cornercorner with one O(8)Ba2Bi3 trigonal bipyramid, and edges with two equivalent O(4)Ba3Bi tetrahedra. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Cu(1), and one Cu(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), and one Bi(4) atom. In the fourth O site, O(4) is bonded to three equivalent Ba(5) and one Bi(2) atom to form OBa3Bi tetrahedra that share  a cornercorner with one O(1)Ba2Bi3 square pyramid, corners with two equivalent O(4)Ba3Bi tetrahedra, corners with three equivalent O(8)Ba2Bi3 trigonal bipyramids, edges with two equivalent O(1)Ba2Bi3 square pyramids, and edges with two equivalent O(4)Ba3Bi tetrahedra. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(4), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(13)Ba4Cu2 octahedra,  a cornercorner with one O(5)Ba4Cu2 octahedra,  a cornercorner with one O(8)Ba2Bi3 trigonal bipyramid,  an edgeedge with one O(5)Ba4Cu2 octahedra, and faces with three equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Cu(1), and one Bi(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Bi(2), one Bi(4), and two equivalent Bi(1) atoms. In the eighth O site, O(8) is bonded to one Ba(1), one Ba(5), one Bi(1), and two equivalent Bi(3) atoms to form distorted OBa2Bi3 trigonal bipyramids that share  a cornercorner with one O(13)Ba4Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra,  a cornercorner with one O(1)Ba2Bi3 square pyramid, corners with three equivalent O(4)Ba3Bi tetrahedra, and corners with two equivalent O(8)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 57-80°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(4), one Bi(1), one Bi(2), and two equivalent Bi(4) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ba(3), one Ba(6), and one Bi(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(2), and one Bi(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ba(4), one Ba(5), two equivalent Ba(3), and one Cu(3) atom. In the thirteenth O site, O(13) is bonded to two equivalent Ba(1), two equivalent Ba(6), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(13)Ba4Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, and corners with two equivalent O(8)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the CIF card [CIF]
data_Ba11Cu5Bi8O29
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.288
_cell_length_b   12.685
_cell_length_c   14.273
_cell_angle_alpha   90.044
_cell_angle_beta   100.676
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   940.911
_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  0.030  0.232  0.059  1.0
  Ba  Ba1  1  0.970  0.768  0.941  1.0
  Ba  Ba2  1  0.435  0.547  0.869  1.0
  Ba  Ba3  1  0.565  0.453  0.131  1.0
  Ba  Ba4  1  0.364  0.149  0.728  1.0
  Ba  Ba5  1  0.636  0.851  0.272  1.0
  Ba  Ba6  1  0.101  0.656  0.202  1.0
  Ba  Ba7  1  0.899  0.344  0.798  1.0
  Ba  Ba8  1  0.199  0.050  0.399  1.0
  Ba  Ba9  1  0.801  0.950  0.601  1.0
  Ba  Ba10  1  0.500  0.000  0.000  1.0
  Cu  Cu11  1  0.470  0.286  0.940  1.0
  Cu  Cu12  1  0.530  0.714  0.060  1.0
  Cu  Cu13  1  0.000  0.500  0.000  1.0
  Cu  Cu14  1  0.933  0.080  0.866  1.0
  Cu  Cu15  1  0.067  0.920  0.134  1.0
  Bi  Bi16  1  0.165  0.368  0.329  1.0
  Bi  Bi17  1  0.835  0.632  0.671  1.0
  Bi  Bi18  1  0.252  0.735  0.503  1.0
  Bi  Bi19  1  0.748  0.265  0.497  1.0
  Bi  Bi20  1  0.622  0.178  0.245  1.0
  Bi  Bi21  1  0.378  0.822  0.755  1.0
  Bi  Bi22  1  0.296  0.425  0.593  1.0
  Bi  Bi23  1  0.704  0.575  0.407  1.0
  O  O24  1  0.261  0.264  0.521  1.0
  O  O25  1  0.739  0.736  0.479  1.0
  O  O26  1  0.686  0.187  0.895  1.0
  O  O27  1  0.314  0.813  0.105  1.0
  O  O28  1  0.791  0.813  0.105  1.0
  O  O29  1  0.209  0.187  0.895  1.0
  O  O30  1  0.367  0.372  0.733  1.0
  O  O31  1  0.633  0.628  0.267  1.0
  O  O32  1  0.723  0.095  0.447  1.0
  O  O33  1  0.277  0.905  0.553  1.0
  O  O34  1  0.264  0.603  0.036  1.0
  O  O35  1  0.736  0.397  0.964  1.0
  O  O36  1  0.228  0.397  0.964  1.0
  O  O37  1  0.772  0.603  0.036  1.0
  O  O38  1  0.553  0.241  0.106  1.0
  O  O39  1  0.447  0.759  0.894  1.0
  O  O40  1  0.318  0.635  0.636  1.0
  O  O41  1  0.682  0.365  0.364  1.0
  O  O42  1  0.135  0.209  0.269  1.0
  O  O43  1  0.865  0.791  0.731  1.0
  O  O44  1  0.201  0.580  0.402  1.0
  O  O45  1  0.799  0.420  0.598  1.0
  O  O46  1  0.404  0.971  0.808  1.0
  O  O47  1  0.596  0.029  0.192  1.0
  O  O48  1  0.097  0.433  0.193  1.0
  O  O49  1  0.903  0.567  0.807  1.0
  O  O50  1  0.864  0.102  0.729  1.0
  O  O51  1  0.136  0.898  0.271  1.0
  O  O52  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material described by Ba11Cu5Bi8O29 crystallizes in the monoclinic C2/m space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(11), one O(13), one O(8), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(11), and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(3), two equivalent O(12), and two equivalent O(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(11), one O(12), one O(9), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the fifth Ba site, Ba(5) is bonded to one O(1), one O(12), one O(8), and three equivalent O(4) atoms to form distorted BaO6 octahedra that share corners with two equivalent Ba(5)O6 octahedra,  a cornercorner with one Bi(2)O5 square pyramid,  a cornercorner with one Bi(4)O5 square pyramid, edges with two equivalent Ba(5)O6 octahedra, and edges with two equivalent Bi(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 37°. In the sixth Ba site, Ba(6) is bonded in a 4-coordinate geometry to two equivalent O(10) and two equivalent O(13) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one O(6), two equivalent O(2), and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(12), one O(13), and two equivalent O(2) atoms. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one O(11), one O(8), one O(9), and two equivalent O(7) atoms. In the second Bi site, Bi(2) is bonded to one O(4), one O(7), one O(9), and two equivalent O(1) atoms to form BiO5 square pyramids that share  a cornercorner with one Ba(5)O6 octahedra,  a cornercorner with one Bi(4)O5 square pyramid, corners with two equivalent Bi(2)O5 square pyramids, edges with two equivalent Ba(5)O6 octahedra, and edges with two equivalent Bi(4)O5 square pyramids. The corner-sharing octahedral tilt angles are 68°. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to one O(10), one O(6), and two equivalent O(8) atoms. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(3), one O(7), and two equivalent O(9) atoms to form distorted BiO5 square pyramids that share  a cornercorner with one Ba(5)O6 octahedra,  a cornercorner with one Bi(2)O5 square pyramid, corners with two equivalent Bi(4)O5 square pyramids, and edges with two equivalent Bi(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded to one Ba(3), one Ba(5), one Bi(4), and two equivalent Bi(2) atoms to form distorted OBa2Bi3 square pyramids that share corners with two equivalent O(1)Ba2Bi3 square pyramids,  a cornercorner with one O(4)Ba3Bi tetrahedra,  a cornercorner with one O(8)Ba2Bi3 trigonal bipyramid, and edges with two equivalent O(4)Ba3Bi tetrahedra. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Cu(1), and one Cu(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), and one Bi(4) atom. In the fourth O site, O(4) is bonded to three equivalent Ba(5) and one Bi(2) atom to form OBa3Bi tetrahedra that share  a cornercorner with one O(1)Ba2Bi3 square pyramid, corners with two equivalent O(4)Ba3Bi tetrahedra, corners with three equivalent O(8)Ba2Bi3 trigonal bipyramids, edges with two equivalent O(1)Ba2Bi3 square pyramids, and edges with two equivalent O(4)Ba3Bi tetrahedra. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(4), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(13)Ba4Cu2 octahedra,  a cornercorner with one O(5)Ba4Cu2 octahedra,  a cornercorner with one O(8)Ba2Bi3 trigonal bipyramid,  an edgeedge with one O(5)Ba4Cu2 octahedra, and faces with three equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Cu(1), and one Bi(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Bi(2), one Bi(4), and two equivalent Bi(1) atoms. In the eighth O site, O(8) is bonded to one Ba(1), one Ba(5), one Bi(1), and two equivalent Bi(3) atoms to form distorted OBa2Bi3 trigonal bipyramids that share  a cornercorner with one O(13)Ba4Cu2 octahedra, corners with two equivalent O(5)Ba4Cu2 octahedra,  a cornercorner with one O(1)Ba2Bi3 square pyramid, corners with three equivalent O(4)Ba3Bi tetrahedra, and corners with two equivalent O(8)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 57-80°. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(4), one Bi(1), one Bi(2), and two equivalent Bi(4) atoms. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Ba(3), one Ba(6), and one Bi(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(2), and one Bi(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ba(4), one Ba(5), two equivalent Ba(3), and one Cu(3) atom. In the thirteenth O site, O(13) is bonded to two equivalent Ba(1), two equivalent Ba(6), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(13)Ba4Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, and corners with two equivalent O(8)Ba2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the CIF card [CIF]
data_Ba11Cu5Bi8O29
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.288
_cell_length_b   12.685
_cell_length_c   14.273
_cell_angle_alpha   90.044
_cell_angle_beta   100.676
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   940.911
_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  0.030  0.232  0.059  1.0
  Ba  Ba1  1  0.970  0.768  0.941  1.0
  Ba  Ba2  1  0.435  0.547  0.869  1.0
  Ba  Ba3  1  0.565  0.453  0.131  1.0
  Ba  Ba4  1  0.364  0.149  0.728  1.0
  Ba  Ba5  1  0.636  0.851  0.272  1.0
  Ba  Ba6  1  0.101  0.656  0.202  1.0
  Ba  Ba7  1  0.899  0.344  0.798  1.0
  Ba  Ba8  1  0.199  0.050  0.399  1.0
  Ba  Ba9  1  0.801  0.950  0.601  1.0
  Ba  Ba10  1  0.500  0.000  0.000  1.0
  Cu  Cu11  1  0.470  0.286  0.940  1.0
  Cu  Cu12  1  0.530  0.714  0.060  1.0
  Cu  Cu13  1  0.000  0.500  0.000  1.0
  Cu  Cu14  1  0.933  0.080  0.866  1.0
  Cu  Cu15  1  0.067  0.920  0.134  1.0
  Bi  Bi16  1  0.165  0.368  0.329  1.0
  Bi  Bi17  1  0.835  0.632  0.671  1.0
  Bi  Bi18  1  0.252  0.735  0.503  1.0
  Bi  Bi19  1  0.748  0.265  0.497  1.0
  Bi  Bi20  1  0.622  0.178  0.245  1.0
  Bi  Bi21  1  0.378  0.822  0.755  1.0
  Bi  Bi22  1  0.296  0.425  0.593  1.0
  Bi  Bi23  1  0.704  0.575  0.407  1.0
  O  O24  1  0.261  0.264  0.521  1.0
  O  O25  1  0.739  0.736  0.479  1.0
  O  O26  1  0.686  0.187  0.895  1.0
  O  O27  1  0.314  0.813  0.105  1.0
  O  O28  1  0.791  0.813  0.105  1.0
  O  O29  1  0.209  0.187  0.895  1.0
  O  O30  1  0.367  0.372  0.733  1.0
  O  O31  1  0.633  0.628  0.267  1.0
  O  O32  1  0.723  0.095  0.447  1.0
  O  O33  1  0.277  0.905  0.553  1.0
  O  O34  1  0.264  0.603  0.036  1.0
  O  O35  1  0.736  0.397  0.964  1.0
  O  O36  1  0.228  0.397  0.964  1.0
  O  O37  1  0.772  0.603  0.036  1.0
  O  O38  1  0.553  0.241  0.106  1.0
  O  O39  1  0.447  0.759  0.894  1.0
  O  O40  1  0.318  0.635  0.636  1.0
  O  O41  1  0.682  0.365  0.364  1.0
  O  O42  1  0.135  0.209  0.269  1.0
  O  O43  1  0.865  0.791  0.731  1.0
  O  O44  1  0.201  0.580  0.402  1.0
  O  O45  1  0.799  0.420  0.598  1.0
  O  O46  1  0.404  0.971  0.808  1.0
  O  O47  1  0.596  0.029  0.192  1.0
  O  O48  1  0.097  0.433  0.193  1.0
  O  O49  1  0.903  0.567  0.807  1.0
  O  O50  1  0.864  0.102  0.729  1.0
  O  O51  1  0.136  0.898  0.271  1.0
  O  O52  1  0.000  0.000  0.000  1.0
[/CIF]
.