The structure described by Ba4LiCuO4(CO3)2 crystallizes in the tetragonal I-42m space group. Li(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(3) atoms. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), four equivalent Ba(1), and one Cu(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4LiCu(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.790
_cell_length_b   8.790
_cell_length_c   8.790
_cell_angle_alpha   141.219
_cell_angle_beta   141.219
_cell_angle_gamma   56.006
_symmetry_Int_Tables_number   1
_cell_volume   264.385
_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  0.617  0.117  0.500  1.0
  Ba  Ba1  1  0.883  0.383  0.500  1.0
  Ba  Ba2  1  0.383  0.883  0.500  1.0
  Ba  Ba3  1  0.117  0.617  0.500  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  C  C6  1  0.272  0.272  0.000  1.0
  C  C7  1  0.728  0.728  0.000  1.0
  O  O8  1  0.094  0.369  0.000  1.0
  O  O9  1  0.356  0.356  0.000  1.0
  O  O10  1  0.631  0.631  0.725  1.0
  O  O11  1  0.369  0.094  0.000  1.0
  O  O12  1  0.906  0.906  0.275  1.0
  O  O13  1  0.226  0.770  0.000  1.0
  O  O14  1  0.230  0.230  0.456  1.0
  O  O15  1  0.774  0.774  0.544  1.0
  O  O16  1  0.770  0.226  0.000  1.0
  O  O17  1  0.644  0.644  0.000  1.0
[/CIF]
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The structure described by Ba4LiCuO4(CO3)2 crystallizes in the tetragonal I-42m space group. Li(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(3) atoms. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), four equivalent Ba(1), and one Cu(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4LiCu(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.790
_cell_length_b   8.790
_cell_length_c   8.790
_cell_angle_alpha   141.219
_cell_angle_beta   141.219
_cell_angle_gamma   56.006
_symmetry_Int_Tables_number   1
_cell_volume   264.385
_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  0.617  0.117  0.500  1.0
  Ba  Ba1  1  0.883  0.383  0.500  1.0
  Ba  Ba2  1  0.383  0.883  0.500  1.0
  Ba  Ba3  1  0.117  0.617  0.500  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  C  C6  1  0.272  0.272  0.000  1.0
  C  C7  1  0.728  0.728  0.000  1.0
  O  O8  1  0.094  0.369  0.000  1.0
  O  O9  1  0.356  0.356  0.000  1.0
  O  O10  1  0.631  0.631  0.725  1.0
  O  O11  1  0.369  0.094  0.000  1.0
  O  O12  1  0.906  0.906  0.275  1.0
  O  O13  1  0.226  0.770  0.000  1.0
  O  O14  1  0.230  0.230  0.456  1.0
  O  O15  1  0.774  0.774  0.544  1.0
  O  O16  1  0.770  0.226  0.000  1.0
  O  O17  1  0.644  0.644  0.000  1.0
[/CIF]
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