The crystal structure described by Ba4CaCu2O6CO3 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent Ba(1)O8 hexagonal bipyramids, edges with two equivalent Ba(1)O8 hexagonal bipyramids, faces with three equivalent Ba(1)O8 hexagonal bipyramids, and faces with two equivalent Ca(1)O6 octahedra. Ca(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CaO6 octahedra that share faces with eight equivalent Ba(1)O8 hexagonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(2), one O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ca(1), and one Cu(2) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Ca(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing OBa4CaCu octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ca(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing OBa4CaCu octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ca(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing OBa4CaCu octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to four equivalent Ba(1) and one C(1) atom. is represented by the CIF file [CIF]
data_Ba4CaCu2CO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   5.854
_cell_length_c   8.312
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.835
_symmetry_Int_Tables_number   1
_cell_volume   284.713
_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  0.501  0.993  0.768  1.0
  Ba  Ba1  1  0.007  0.499  0.768  1.0
  Ba  Ba2  1  0.501  0.993  0.232  1.0
  Ba  Ba3  1  0.007  0.499  0.232  1.0
  Ca  Ca4  1  0.999  0.001  0.000  1.0
  Cu  Cu5  1  0.502  0.498  0.000  1.0
  Cu  Cu6  1  0.996  0.004  0.500  1.0
  C  C7  1  0.497  0.503  0.500  1.0
  O  O8  1  0.999  0.001  0.719  1.0
  O  O9  1  0.999  0.001  0.281  1.0
  O  O10  1  0.724  0.276  0.000  1.0
  O  O11  1  0.278  0.722  0.000  1.0
  O  O12  1  0.727  0.725  0.000  1.0
  O  O13  1  0.275  0.273  0.000  1.0
  O  O14  1  0.574  0.426  0.636  1.0
  O  O15  1  0.574  0.426  0.364  1.0
  O  O16  1  0.342  0.658  0.500  1.0
[/CIF]
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The crystal structure described by Ba4CaCu2O6CO3 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent Ba(1)O8 hexagonal bipyramids, edges with two equivalent Ba(1)O8 hexagonal bipyramids, faces with three equivalent Ba(1)O8 hexagonal bipyramids, and faces with two equivalent Ca(1)O6 octahedra. Ca(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CaO6 octahedra that share faces with eight equivalent Ba(1)O8 hexagonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(2), one O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ca(1), and one Cu(2) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Ca(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing OBa4CaCu octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ca(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing OBa4CaCu octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ca(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing OBa4CaCu octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to four equivalent Ba(1) and one C(1) atom. is represented by the CIF file [CIF]
data_Ba4CaCu2CO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   5.854
_cell_length_c   8.312
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.835
_symmetry_Int_Tables_number   1
_cell_volume   284.713
_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  0.501  0.993  0.768  1.0
  Ba  Ba1  1  0.007  0.499  0.768  1.0
  Ba  Ba2  1  0.501  0.993  0.232  1.0
  Ba  Ba3  1  0.007  0.499  0.232  1.0
  Ca  Ca4  1  0.999  0.001  0.000  1.0
  Cu  Cu5  1  0.502  0.498  0.000  1.0
  Cu  Cu6  1  0.996  0.004  0.500  1.0
  C  C7  1  0.497  0.503  0.500  1.0
  O  O8  1  0.999  0.001  0.719  1.0
  O  O9  1  0.999  0.001  0.281  1.0
  O  O10  1  0.724  0.276  0.000  1.0
  O  O11  1  0.278  0.722  0.000  1.0
  O  O12  1  0.727  0.725  0.000  1.0
  O  O13  1  0.275  0.273  0.000  1.0
  O  O14  1  0.574  0.426  0.636  1.0
  O  O15  1  0.574  0.426  0.364  1.0
  O  O16  1  0.342  0.658  0.500  1.0
[/CIF]
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