The compound described by NaBa4MgCu(CO5)2 crystallizes in the tetragonal I-4 space group. Na(1) is bonded to four equivalent O(3) atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent Cu(1)O4 trigonal pyramids. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent O(3) atoms. Mg(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. Cu(1) is bonded to four equivalent O(3) atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent Na(1)O4 trigonal pyramids. 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 bent 120 degrees geometry to one Ba(1), one Mg(1), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded to one Na(1), one Ba(2), two equivalent Ba(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa3NaCu trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba4NaMgCu(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.788
_cell_length_b   5.788
_cell_length_c   10.699
_cell_angle_alpha   105.694
_cell_angle_beta   105.694
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.132
_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  0.065  0.565  0.131  1.0
  Ba  Ba1  1  0.435  0.935  0.869  1.0
  Ba  Ba2  1  0.869  0.369  0.739  1.0
  Ba  Ba3  1  0.631  0.131  0.261  1.0
  Na  Na4  1  0.000  0.000  0.000  1.0
  Mg  Mg5  1  0.250  0.750  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  C  C7  1  0.264  0.264  0.528  1.0
  C  C8  1  0.736  0.736  0.472  1.0
  O  O9  1  0.508  0.728  0.403  1.0
  O  O10  1  0.272  0.106  0.597  1.0
  O  O11  1  0.801  0.801  0.602  1.0
  O  O12  1  0.199  0.199  0.398  1.0
  O  O13  1  0.325  0.492  0.597  1.0
  O  O14  1  0.894  0.675  0.403  1.0
  O  O15  1  0.761  0.279  0.925  1.0
  O  O16  1  0.355  0.239  0.075  1.0
  O  O17  1  0.721  0.836  0.075  1.0
  O  O18  1  0.164  0.645  0.925  1.0
[/CIF]
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The compound described by NaBa4MgCu(CO5)2 crystallizes in the tetragonal I-4 space group. Na(1) is bonded to four equivalent O(3) atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent Cu(1)O4 trigonal pyramids. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent O(3) atoms. Mg(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. Cu(1) is bonded to four equivalent O(3) atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent Na(1)O4 trigonal pyramids. 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 bent 120 degrees geometry to one Ba(1), one Mg(1), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded to one Na(1), one Ba(2), two equivalent Ba(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa3NaCu trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba4NaMgCu(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.788
_cell_length_b   5.788
_cell_length_c   10.699
_cell_angle_alpha   105.694
_cell_angle_beta   105.694
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.132
_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  0.065  0.565  0.131  1.0
  Ba  Ba1  1  0.435  0.935  0.869  1.0
  Ba  Ba2  1  0.869  0.369  0.739  1.0
  Ba  Ba3  1  0.631  0.131  0.261  1.0
  Na  Na4  1  0.000  0.000  0.000  1.0
  Mg  Mg5  1  0.250  0.750  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  C  C7  1  0.264  0.264  0.528  1.0
  C  C8  1  0.736  0.736  0.472  1.0
  O  O9  1  0.508  0.728  0.403  1.0
  O  O10  1  0.272  0.106  0.597  1.0
  O  O11  1  0.801  0.801  0.602  1.0
  O  O12  1  0.199  0.199  0.398  1.0
  O  O13  1  0.325  0.492  0.597  1.0
  O  O14  1  0.894  0.675  0.403  1.0
  O  O15  1  0.761  0.279  0.925  1.0
  O  O16  1  0.355  0.239  0.075  1.0
  O  O17  1  0.721  0.836  0.075  1.0
  O  O18  1  0.164  0.645  0.925  1.0
[/CIF]
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