The material described by Ba4CaNd3(Co4O11)2 crystallizes in the orthorhombic Fmm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(2), one O(6), one O(7), two equivalent O(5), two equivalent O(9), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Co(2)O6 octahedra, and faces with four equivalent Co(1)O5 square pyramids. In the second Ba site, Ba(2) is bonded to one O(1), one O(2), one O(6), one O(7), two equivalent O(5), two equivalent O(9), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Co(2)O6 octahedra, and faces with four equivalent Co(1)O5 square pyramids. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(7), two equivalent O(8), and four equivalent O(3) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(6), two equivalent O(8), and four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(7), two equivalent O(8), and four equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a distorted q6 geometry to two equivalent O(2), two equivalent O(6), two equivalent O(8), and four equivalent O(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form CoO5 square pyramids that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O5 square pyramids, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. In the second Co site, Co(2) is bonded to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 square pyramids, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), one Nd(3), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(2), one Nd(2), one Nd(3), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(7)Ba2CaNdCo2 octahedra, corners with four equivalent O(6)Ba2Nd2Co2 octahedra, corners with four equivalent O(9)Ba4Co2 octahedra, edges with two equivalent O(5)Ba4Co2 octahedra, and edges with two equivalent O(9)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), one Nd(1), one Nd(3), and two equivalent Co(2) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with two equivalent O(7)Ba2CaNdCo2 octahedra, corners with four equivalent O(5)Ba4Co2 octahedra,  an edgeedge with one O(7)Ba2CaNdCo2 octahedra,  an edgeedge with one O(6)Ba2Nd2Co2 octahedra, and faces with two equivalent O(9)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 7-61°. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(2), one Ca(1), one Nd(2), and two equivalent Co(2) atoms to form distorted OBa2CaNdCo2 octahedra that share corners with two equivalent O(6)Ba2Nd2Co2 octahedra, corners with four equivalent O(5)Ba4Co2 octahedra,  an edgeedge with one O(7)Ba2CaNdCo2 octahedra,  an edgeedge with one O(6)Ba2Nd2Co2 octahedra, and faces with two equivalent O(9)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 7-61°. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ca(1), one Nd(1), one Nd(2), one Nd(3), and two equivalent Co(2) atoms. In the ninth O site, O(9) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Co(2) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(5)Ba4Co2 octahedra, edges with two equivalent O(5)Ba4Co2 octahedra, edges with two equivalent O(9)Ba4Co2 octahedra, faces with two equivalent O(7)Ba2CaNdCo2 octahedra, and faces with two equivalent O(6)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4CaNd3(Co4O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.945
_cell_length_b   8.861
_cell_length_c   8.660
_cell_angle_alpha   101.869
_cell_angle_beta   117.306
_cell_angle_gamma   63.363
_symmetry_Int_Tables_number   1
_cell_volume   484.270
_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  0.124  0.249  0.997  1.0
  Ba  Ba1  1  0.627  0.249  0.003  1.0
  Ba  Ba2  1  0.874  0.752  1.000  1.0
  Ba  Ba3  1  0.374  0.752  0.000  1.0
  Ca  Ca4  1  0.868  0.263  0.500  1.0
  Nd  Nd5  1  0.367  0.267  0.500  1.0
  Nd  Nd6  1  0.636  0.728  0.500  1.0
  Nd  Nd7  1  0.134  0.732  0.500  1.0
  Co  Co8  1  0.370  0.002  0.744  1.0
  Co  Co9  1  0.872  0.002  0.744  1.0
  Co  Co10  1  0.628  0.002  0.256  1.0
  Co  Co11  1  0.126  0.002  0.256  1.0
  Co  Co12  1  0.626  0.498  0.747  1.0
  Co  Co13  1  0.124  0.498  0.747  1.0
  Co  Co14  1  0.877  0.498  0.253  1.0
  Co  Co15  1  0.379  0.498  0.253  1.0
  O  O16  1  0.596  0.999  0.691  1.0
  O  O17  1  0.099  0.997  0.695  1.0
  O  O18  1  0.405  0.999  0.309  1.0
  O  O19  1  0.904  0.997  0.305  1.0
  O  O20  1  0.738  0.228  0.709  1.0
  O  O21  1  0.243  0.228  0.709  1.0
  O  O22  1  0.760  0.773  0.294  1.0
  O  O23  1  0.261  0.773  0.294  1.0
  O  O24  1  0.966  0.773  0.706  1.0
  O  O25  1  0.467  0.773  0.706  1.0
  O  O26  1  0.529  0.228  0.291  1.0
  O  O27  1  0.034  0.228  0.291  1.0
  O  O28  1  0.500  0.999  0.000  1.0
  O  O29  1  0.000  0.999  0.000  1.0
  O  O30  1  0.366  0.500  0.731  1.0
  O  O31  1  0.863  0.504  0.731  1.0
  O  O32  1  0.135  0.500  0.269  1.0
  O  O33  1  0.633  0.504  0.269  1.0
  O  O34  1  0.493  0.504  0.500  1.0
  O  O35  1  0.003  0.504  0.500  1.0
  O  O36  1  0.250  0.499  0.000  1.0
  O  O37  1  0.750  0.499  0.000  1.0
[/CIF]
.
The material described by Ba4CaNd3(Co4O11)2 crystallizes in the orthorhombic Fmm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(2), one O(6), one O(7), two equivalent O(5), two equivalent O(9), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Co(2)O6 octahedra, and faces with four equivalent Co(1)O5 square pyramids. In the second Ba site, Ba(2) is bonded to one O(1), one O(2), one O(6), one O(7), two equivalent O(5), two equivalent O(9), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Co(2)O6 octahedra, and faces with four equivalent Co(1)O5 square pyramids. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(7), two equivalent O(8), and four equivalent O(3) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(6), two equivalent O(8), and four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(7), two equivalent O(8), and four equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a distorted q6 geometry to two equivalent O(2), two equivalent O(6), two equivalent O(8), and four equivalent O(4) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form CoO5 square pyramids that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O5 square pyramids, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. In the second Co site, Co(2) is bonded to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with four equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 square pyramids, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), one Nd(3), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(2), one Nd(2), one Nd(3), one Co(1), and one Co(2) atom. In the fifth O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Co(1) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(7)Ba2CaNdCo2 octahedra, corners with four equivalent O(6)Ba2Nd2Co2 octahedra, corners with four equivalent O(9)Ba4Co2 octahedra, edges with two equivalent O(5)Ba4Co2 octahedra, and edges with two equivalent O(9)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), one Nd(1), one Nd(3), and two equivalent Co(2) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with two equivalent O(7)Ba2CaNdCo2 octahedra, corners with four equivalent O(5)Ba4Co2 octahedra,  an edgeedge with one O(7)Ba2CaNdCo2 octahedra,  an edgeedge with one O(6)Ba2Nd2Co2 octahedra, and faces with two equivalent O(9)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 7-61°. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(2), one Ca(1), one Nd(2), and two equivalent Co(2) atoms to form distorted OBa2CaNdCo2 octahedra that share corners with two equivalent O(6)Ba2Nd2Co2 octahedra, corners with four equivalent O(5)Ba4Co2 octahedra,  an edgeedge with one O(7)Ba2CaNdCo2 octahedra,  an edgeedge with one O(6)Ba2Nd2Co2 octahedra, and faces with two equivalent O(9)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 7-61°. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ca(1), one Nd(1), one Nd(2), one Nd(3), and two equivalent Co(2) atoms. In the ninth O site, O(9) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Co(2) atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent O(5)Ba4Co2 octahedra, edges with two equivalent O(5)Ba4Co2 octahedra, edges with two equivalent O(9)Ba4Co2 octahedra, faces with two equivalent O(7)Ba2CaNdCo2 octahedra, and faces with two equivalent O(6)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4CaNd3(Co4O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.945
_cell_length_b   8.861
_cell_length_c   8.660
_cell_angle_alpha   101.869
_cell_angle_beta   117.306
_cell_angle_gamma   63.363
_symmetry_Int_Tables_number   1
_cell_volume   484.270
_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  0.124  0.249  0.997  1.0
  Ba  Ba1  1  0.627  0.249  0.003  1.0
  Ba  Ba2  1  0.874  0.752  1.000  1.0
  Ba  Ba3  1  0.374  0.752  0.000  1.0
  Ca  Ca4  1  0.868  0.263  0.500  1.0
  Nd  Nd5  1  0.367  0.267  0.500  1.0
  Nd  Nd6  1  0.636  0.728  0.500  1.0
  Nd  Nd7  1  0.134  0.732  0.500  1.0
  Co  Co8  1  0.370  0.002  0.744  1.0
  Co  Co9  1  0.872  0.002  0.744  1.0
  Co  Co10  1  0.628  0.002  0.256  1.0
  Co  Co11  1  0.126  0.002  0.256  1.0
  Co  Co12  1  0.626  0.498  0.747  1.0
  Co  Co13  1  0.124  0.498  0.747  1.0
  Co  Co14  1  0.877  0.498  0.253  1.0
  Co  Co15  1  0.379  0.498  0.253  1.0
  O  O16  1  0.596  0.999  0.691  1.0
  O  O17  1  0.099  0.997  0.695  1.0
  O  O18  1  0.405  0.999  0.309  1.0
  O  O19  1  0.904  0.997  0.305  1.0
  O  O20  1  0.738  0.228  0.709  1.0
  O  O21  1  0.243  0.228  0.709  1.0
  O  O22  1  0.760  0.773  0.294  1.0
  O  O23  1  0.261  0.773  0.294  1.0
  O  O24  1  0.966  0.773  0.706  1.0
  O  O25  1  0.467  0.773  0.706  1.0
  O  O26  1  0.529  0.228  0.291  1.0
  O  O27  1  0.034  0.228  0.291  1.0
  O  O28  1  0.500  0.999  0.000  1.0
  O  O29  1  0.000  0.999  0.000  1.0
  O  O30  1  0.366  0.500  0.731  1.0
  O  O31  1  0.863  0.504  0.731  1.0
  O  O32  1  0.135  0.500  0.269  1.0
  O  O33  1  0.633  0.504  0.269  1.0
  O  O34  1  0.493  0.504  0.500  1.0
  O  O35  1  0.003  0.504  0.500  1.0
  O  O36  1  0.250  0.499  0.000  1.0
  O  O37  1  0.750  0.499  0.000  1.0
[/CIF]
.