The material structure described by Ba2Ca(PdO2)3 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(9) atom. In the fourth Ba site, Ba(4) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(3), one O(6), one O(7), and one O(8) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), and one O(6) atom. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to one O(4), one O(6), one O(7), and one O(9) atom. In the second Pd site, Pd(2) is bonded in a square co-planar geometry to one O(10), one O(11), one O(3), and one O(5) atom. In the third Pd site, Pd(3) is bonded in a square co-planar geometry to one O(1), one O(12), one O(7), and one O(9) atom. In the fourth Pd site, Pd(4) is bonded in a square co-planar geometry to one O(10), one O(11), one O(2), and one O(8) atom. In the fifth Pd site, Pd(5) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(2), and one O(8) atom. In the sixth Pd site, Pd(6) is bonded in a square co-planar geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(4), one Ca(2), one Pd(3), and one Pd(5) atom to form distorted OBa2CaPd2 square pyramids that share  a cornercorner with one O(7)Ba3CaPd2 octahedra, corners with two equivalent O(4)Ba2CaPd2 square pyramids,  an edgeedge with one O(11)Ba3CaPd2 octahedra,  an edgeedge with one O(7)Ba3CaPd2 octahedra,  an edgeedge with one O(9)Ba3CaPd2 octahedra, and  an edgeedge with one O(8)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Pd(4), and one Pd(5) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(4), one Ca(1), one Pd(2), and one Pd(6) atom. In the fourth O site, O(4) is bonded to one Ba(2), one Ba(3), one Ca(2), one Pd(1), and one Pd(6) atom to form distorted OBa2CaPd2 square pyramids that share  a cornercorner with one O(9)Ba3CaPd2 octahedra, corners with three equivalent O(11)Ba3CaPd2 octahedra, corners with two equivalent O(1)Ba2CaPd2 square pyramids,  an edgeedge with one O(7)Ba3CaPd2 octahedra,  an edgeedge with one O(9)Ba3CaPd2 octahedra, and  an edgeedge with one O(5)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles range from 1-46°. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(3), one Ca(1), one Pd(2), and one Pd(6) atom to form distorted OBa2CaPd2 square pyramids that share  a cornercorner with one O(11)Ba3CaPd2 octahedra, corners with three equivalent O(9)Ba3CaPd2 octahedra, corners with two equivalent O(8)Ba2CaPd2 square pyramids,  an edgeedge with one O(11)Ba3CaPd2 octahedra,  an edgeedge with one O(7)Ba3CaPd2 octahedra, and  an edgeedge with one O(4)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles range from 1-45°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Ca(2), one Pd(1), and one Pd(6) atom. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(2), one Ba(4), one Ca(1), one Pd(1), and one Pd(3) atom to form distorted OBa3CaPd2 octahedra that share corners with two equivalent O(9)Ba3CaPd2 octahedra,  a cornercorner with one O(1)Ba2CaPd2 square pyramid, corners with three equivalent O(8)Ba2CaPd2 square pyramids,  an edgeedge with one O(11)Ba3CaPd2 octahedra,  an edgeedge with one O(1)Ba2CaPd2 square pyramid,  an edgeedge with one O(4)Ba2CaPd2 square pyramid,  an edgeedge with one O(5)Ba2CaPd2 square pyramid, and  a faceface with one O(9)Ba3CaPd2 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. In the eighth O site, O(8) is bonded to one Ba(1), one Ba(4), one Ca(1), one Pd(4), and one Pd(5) atom to form distorted OBa2CaPd2 square pyramids that share corners with three equivalent O(7)Ba3CaPd2 octahedra, corners with two equivalent O(5)Ba2CaPd2 square pyramids,  an edgeedge with one O(11)Ba3CaPd2 octahedra,  an edgeedge with one O(9)Ba3CaPd2 octahedra, and  an edgeedge with one O(1)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles range from 41-47°. In the ninth O site, O(9) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ca(1), one Pd(1), and one Pd(3) atom to form distorted OBa3CaPd2 octahedra that share corners with two equivalent O(7)Ba3CaPd2 octahedra, corners with three equivalent O(11)Ba3CaPd2 octahedra,  a cornercorner with one O(4)Ba2CaPd2 square pyramid, corners with three equivalent O(5)Ba2CaPd2 square pyramids,  an edgeedge with one O(1)Ba2CaPd2 square pyramid,  an edgeedge with one O(4)Ba2CaPd2 square pyramid,  an edgeedge with one O(8)Ba2CaPd2 square pyramid, and  a faceface with one O(7)Ba3CaPd2 octahedra. The corner-sharing octahedral tilt angles range from 34-67°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Ca(2), one Pd(2), and one Pd(4) atom. In the eleventh O site, O(11) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ca(2), one Pd(2), and one Pd(4) atom to form distorted OBa3CaPd2 octahedra that share corners with three equivalent O(9)Ba3CaPd2 octahedra,  a cornercorner with one O(5)Ba2CaPd2 square pyramid, corners with three equivalent O(4)Ba2CaPd2 square pyramids,  an edgeedge with one O(7)Ba3CaPd2 octahedra,  an edgeedge with one O(1)Ba2CaPd2 square pyramid,  an edgeedge with one O(5)Ba2CaPd2 square pyramid, and  an edgeedge with one O(8)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles range from 50-67°. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(2), one Pd(3), and one Pd(5) atom. is represented by the CIF card [CIF]
data_Ba2Ca(PdO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.576
_cell_length_b   8.822
_cell_length_c   7.312
_cell_angle_alpha   72.125
_cell_angle_beta   61.260
_cell_angle_gamma   46.615
_symmetry_Int_Tables_number   1
_cell_volume   393.394
_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  0.245  0.248  0.254  1.0
  Ba  Ba1  1  0.748  0.753  0.744  1.0
  Ba  Ba2  1  0.762  0.236  0.765  1.0
  Ba  Ba3  1  0.231  0.764  0.239  1.0
  Ca  Ca4  1  0.673  0.675  0.325  1.0
  Ca  Ca5  1  0.327  0.326  0.676  1.0
  Pd  Pd6  1  0.689  0.010  0.314  1.0
  Pd  Pd7  1  0.993  0.308  0.001  1.0
  Pd  Pd8  1  0.007  0.695  0.994  1.0
  Pd  Pd9  1  0.317  0.987  0.687  1.0
  Pd  Pd10  1  0.324  0.672  0.671  1.0
  Pd  Pd11  1  0.675  0.322  0.332  1.0
  O  O12  1  0.091  0.699  0.677  1.0
  O  O13  1  0.527  0.670  0.708  1.0
  O  O14  1  0.675  0.533  0.087  1.0
  O  O15  1  0.695  0.100  0.536  1.0
  O  O16  1  0.907  0.301  0.330  1.0
  O  O17  1  0.467  0.324  0.301  1.0
  O  O18  1  0.916  0.695  0.315  1.0
  O  O19  1  0.296  0.906  0.463  1.0
  O  O20  1  0.681  0.925  0.085  1.0
  O  O21  1  0.307  0.085  0.926  1.0
  O  O22  1  0.072  0.314  0.689  1.0
  O  O23  1  0.327  0.474  0.909  1.0
[/CIF]
.
The material structure described by Ba2Ca(PdO2)3 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(9) atom. In the fourth Ba site, Ba(4) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(3), one O(6), one O(7), and one O(8) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(4), and one O(6) atom. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to one O(4), one O(6), one O(7), and one O(9) atom. In the second Pd site, Pd(2) is bonded in a square co-planar geometry to one O(10), one O(11), one O(3), and one O(5) atom. In the third Pd site, Pd(3) is bonded in a square co-planar geometry to one O(1), one O(12), one O(7), and one O(9) atom. In the fourth Pd site, Pd(4) is bonded in a square co-planar geometry to one O(10), one O(11), one O(2), and one O(8) atom. In the fifth Pd site, Pd(5) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(2), and one O(8) atom. In the sixth Pd site, Pd(6) is bonded in a square co-planar geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(4), one Ca(2), one Pd(3), and one Pd(5) atom to form distorted OBa2CaPd2 square pyramids that share  a cornercorner with one O(7)Ba3CaPd2 octahedra, corners with two equivalent O(4)Ba2CaPd2 square pyramids,  an edgeedge with one O(11)Ba3CaPd2 octahedra,  an edgeedge with one O(7)Ba3CaPd2 octahedra,  an edgeedge with one O(9)Ba3CaPd2 octahedra, and  an edgeedge with one O(8)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Pd(4), and one Pd(5) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(4), one Ca(1), one Pd(2), and one Pd(6) atom. In the fourth O site, O(4) is bonded to one Ba(2), one Ba(3), one Ca(2), one Pd(1), and one Pd(6) atom to form distorted OBa2CaPd2 square pyramids that share  a cornercorner with one O(9)Ba3CaPd2 octahedra, corners with three equivalent O(11)Ba3CaPd2 octahedra, corners with two equivalent O(1)Ba2CaPd2 square pyramids,  an edgeedge with one O(7)Ba3CaPd2 octahedra,  an edgeedge with one O(9)Ba3CaPd2 octahedra, and  an edgeedge with one O(5)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles range from 1-46°. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(3), one Ca(1), one Pd(2), and one Pd(6) atom to form distorted OBa2CaPd2 square pyramids that share  a cornercorner with one O(11)Ba3CaPd2 octahedra, corners with three equivalent O(9)Ba3CaPd2 octahedra, corners with two equivalent O(8)Ba2CaPd2 square pyramids,  an edgeedge with one O(11)Ba3CaPd2 octahedra,  an edgeedge with one O(7)Ba3CaPd2 octahedra, and  an edgeedge with one O(4)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles range from 1-45°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Ca(2), one Pd(1), and one Pd(6) atom. In the seventh O site, O(7) is bonded to one Ba(1), one Ba(2), one Ba(4), one Ca(1), one Pd(1), and one Pd(3) atom to form distorted OBa3CaPd2 octahedra that share corners with two equivalent O(9)Ba3CaPd2 octahedra,  a cornercorner with one O(1)Ba2CaPd2 square pyramid, corners with three equivalent O(8)Ba2CaPd2 square pyramids,  an edgeedge with one O(11)Ba3CaPd2 octahedra,  an edgeedge with one O(1)Ba2CaPd2 square pyramid,  an edgeedge with one O(4)Ba2CaPd2 square pyramid,  an edgeedge with one O(5)Ba2CaPd2 square pyramid, and  a faceface with one O(9)Ba3CaPd2 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. In the eighth O site, O(8) is bonded to one Ba(1), one Ba(4), one Ca(1), one Pd(4), and one Pd(5) atom to form distorted OBa2CaPd2 square pyramids that share corners with three equivalent O(7)Ba3CaPd2 octahedra, corners with two equivalent O(5)Ba2CaPd2 square pyramids,  an edgeedge with one O(11)Ba3CaPd2 octahedra,  an edgeedge with one O(9)Ba3CaPd2 octahedra, and  an edgeedge with one O(1)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles range from 41-47°. In the ninth O site, O(9) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ca(1), one Pd(1), and one Pd(3) atom to form distorted OBa3CaPd2 octahedra that share corners with two equivalent O(7)Ba3CaPd2 octahedra, corners with three equivalent O(11)Ba3CaPd2 octahedra,  a cornercorner with one O(4)Ba2CaPd2 square pyramid, corners with three equivalent O(5)Ba2CaPd2 square pyramids,  an edgeedge with one O(1)Ba2CaPd2 square pyramid,  an edgeedge with one O(4)Ba2CaPd2 square pyramid,  an edgeedge with one O(8)Ba2CaPd2 square pyramid, and  a faceface with one O(7)Ba3CaPd2 octahedra. The corner-sharing octahedral tilt angles range from 34-67°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), one Ca(2), one Pd(2), and one Pd(4) atom. In the eleventh O site, O(11) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ca(2), one Pd(2), and one Pd(4) atom to form distorted OBa3CaPd2 octahedra that share corners with three equivalent O(9)Ba3CaPd2 octahedra,  a cornercorner with one O(5)Ba2CaPd2 square pyramid, corners with three equivalent O(4)Ba2CaPd2 square pyramids,  an edgeedge with one O(7)Ba3CaPd2 octahedra,  an edgeedge with one O(1)Ba2CaPd2 square pyramid,  an edgeedge with one O(5)Ba2CaPd2 square pyramid, and  an edgeedge with one O(8)Ba2CaPd2 square pyramid. The corner-sharing octahedral tilt angles range from 50-67°. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(2), one Pd(3), and one Pd(5) atom. is represented by the CIF card [CIF]
data_Ba2Ca(PdO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.576
_cell_length_b   8.822
_cell_length_c   7.312
_cell_angle_alpha   72.125
_cell_angle_beta   61.260
_cell_angle_gamma   46.615
_symmetry_Int_Tables_number   1
_cell_volume   393.394
_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  0.245  0.248  0.254  1.0
  Ba  Ba1  1  0.748  0.753  0.744  1.0
  Ba  Ba2  1  0.762  0.236  0.765  1.0
  Ba  Ba3  1  0.231  0.764  0.239  1.0
  Ca  Ca4  1  0.673  0.675  0.325  1.0
  Ca  Ca5  1  0.327  0.326  0.676  1.0
  Pd  Pd6  1  0.689  0.010  0.314  1.0
  Pd  Pd7  1  0.993  0.308  0.001  1.0
  Pd  Pd8  1  0.007  0.695  0.994  1.0
  Pd  Pd9  1  0.317  0.987  0.687  1.0
  Pd  Pd10  1  0.324  0.672  0.671  1.0
  Pd  Pd11  1  0.675  0.322  0.332  1.0
  O  O12  1  0.091  0.699  0.677  1.0
  O  O13  1  0.527  0.670  0.708  1.0
  O  O14  1  0.675  0.533  0.087  1.0
  O  O15  1  0.695  0.100  0.536  1.0
  O  O16  1  0.907  0.301  0.330  1.0
  O  O17  1  0.467  0.324  0.301  1.0
  O  O18  1  0.916  0.695  0.315  1.0
  O  O19  1  0.296  0.906  0.463  1.0
  O  O20  1  0.681  0.925  0.085  1.0
  O  O21  1  0.307  0.085  0.926  1.0
  O  O22  1  0.072  0.314  0.689  1.0
  O  O23  1  0.327  0.474  0.909  1.0
[/CIF]
.