The material described by NaBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to one Na(1), one Ba(2), two equivalent Ba(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OBa3NaCu2 octahedra. The corner-sharing octahedral tilt angles range from 38-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Na(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.307
_cell_length_b   8.458
_cell_length_c   7.157
_cell_angle_alpha   72.629
_cell_angle_beta   60.152
_cell_angle_gamma   47.219
_symmetry_Int_Tables_number   1
_cell_volume   357.997
_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  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.750  0.750  0.750  1.0
  Ba  Ba2  1  0.769  0.231  0.769  1.0
  Ba  Ba3  1  0.231  0.769  0.231  1.0
  Na  Na4  1  0.331  0.331  0.669  1.0
  Na  Na5  1  0.669  0.669  0.331  1.0
  Cu  Cu6  1  0.300  0.997  0.700  1.0
  Cu  Cu7  1  0.003  0.700  0.997  1.0
  Cu  Cu8  1  0.997  0.300  0.003  1.0
  Cu  Cu9  1  0.700  0.003  0.300  1.0
  Cu  Cu10  1  0.690  0.310  0.310  1.0
  Cu  Cu11  1  0.310  0.690  0.690  1.0
  O  O12  1  0.684  0.502  0.092  1.0
  O  O13  1  0.722  0.092  0.502  1.0
  O  O14  1  0.092  0.722  0.684  1.0
  O  O15  1  0.502  0.684  0.722  1.0
  O  O16  1  0.316  0.498  0.908  1.0
  O  O17  1  0.278  0.908  0.498  1.0
  O  O18  1  0.305  0.072  0.928  1.0
  O  O19  1  0.498  0.316  0.278  1.0
  O  O20  1  0.072  0.305  0.695  1.0
  O  O21  1  0.928  0.695  0.305  1.0
  O  O22  1  0.695  0.928  0.072  1.0
  O  O23  1  0.908  0.278  0.316  1.0
[/CIF]
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The material described by NaBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(1), one Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to one Na(1), one Ba(2), two equivalent Ba(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing OBa3NaCu2 octahedra. The corner-sharing octahedral tilt angles range from 38-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Na(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.307
_cell_length_b   8.458
_cell_length_c   7.157
_cell_angle_alpha   72.629
_cell_angle_beta   60.152
_cell_angle_gamma   47.219
_symmetry_Int_Tables_number   1
_cell_volume   357.997
_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  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.750  0.750  0.750  1.0
  Ba  Ba2  1  0.769  0.231  0.769  1.0
  Ba  Ba3  1  0.231  0.769  0.231  1.0
  Na  Na4  1  0.331  0.331  0.669  1.0
  Na  Na5  1  0.669  0.669  0.331  1.0
  Cu  Cu6  1  0.300  0.997  0.700  1.0
  Cu  Cu7  1  0.003  0.700  0.997  1.0
  Cu  Cu8  1  0.997  0.300  0.003  1.0
  Cu  Cu9  1  0.700  0.003  0.300  1.0
  Cu  Cu10  1  0.690  0.310  0.310  1.0
  Cu  Cu11  1  0.310  0.690  0.690  1.0
  O  O12  1  0.684  0.502  0.092  1.0
  O  O13  1  0.722  0.092  0.502  1.0
  O  O14  1  0.092  0.722  0.684  1.0
  O  O15  1  0.502  0.684  0.722  1.0
  O  O16  1  0.316  0.498  0.908  1.0
  O  O17  1  0.278  0.908  0.498  1.0
  O  O18  1  0.305  0.072  0.928  1.0
  O  O19  1  0.498  0.316  0.278  1.0
  O  O20  1  0.072  0.305  0.695  1.0
  O  O21  1  0.928  0.695  0.305  1.0
  O  O22  1  0.695  0.928  0.072  1.0
  O  O23  1  0.908  0.278  0.316  1.0
[/CIF]
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