The crystal structure described by Ba4Mg(CuO2)4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 8-coordinate geometry to four equivalent Ba(2), two equivalent Mg(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.963
_cell_length_b   12.539
_cell_length_c   3.541
_cell_angle_alpha   90.003
_cell_angle_beta   90.002
_cell_angle_gamma   89.559
_symmetry_Int_Tables_number   1
_cell_volume   264.744
_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  0.241  0.122  0.500  1.0
  Ba  Ba1  1  0.259  0.378  0.500  1.0
  Ba  Ba2  1  0.744  0.899  0.500  1.0
  Ba  Ba3  1  0.756  0.601  0.500  1.0
  Mg  Mg4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.245  0.906  0.000  1.0
  Cu  Cu6  1  0.255  0.594  0.000  1.0
  Cu  Cu7  1  0.746  0.135  0.000  1.0
  Cu  Cu8  1  0.754  0.365  1.000  1.0
  O  O9  1  0.031  0.749  1.000  1.0
  O  O10  1  0.978  0.250  1.000  1.0
  O  O11  1  1.000  0.489  1.000  1.0
  O  O12  1  0.500  0.011  0.000  1.0
  O  O13  1  0.469  0.752  0.001  1.0
  O  O14  1  0.522  0.251  1.000  1.0
  O  O15  1  0.515  0.490  1.000  1.0
  O  O16  1  0.985  0.011  0.000  1.0
[/CIF]
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The crystal structure described by Ba4Mg(CuO2)4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 8-coordinate geometry to four equivalent Ba(2), two equivalent Mg(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(2) atom to form a mixture of edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.963
_cell_length_b   12.539
_cell_length_c   3.541
_cell_angle_alpha   90.003
_cell_angle_beta   90.002
_cell_angle_gamma   89.559
_symmetry_Int_Tables_number   1
_cell_volume   264.744
_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  0.241  0.122  0.500  1.0
  Ba  Ba1  1  0.259  0.378  0.500  1.0
  Ba  Ba2  1  0.744  0.899  0.500  1.0
  Ba  Ba3  1  0.756  0.601  0.500  1.0
  Mg  Mg4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.245  0.906  0.000  1.0
  Cu  Cu6  1  0.255  0.594  0.000  1.0
  Cu  Cu7  1  0.746  0.135  0.000  1.0
  Cu  Cu8  1  0.754  0.365  1.000  1.0
  O  O9  1  0.031  0.749  1.000  1.0
  O  O10  1  0.978  0.250  1.000  1.0
  O  O11  1  1.000  0.489  1.000  1.0
  O  O12  1  0.500  0.011  0.000  1.0
  O  O13  1  0.469  0.752  0.001  1.0
  O  O14  1  0.522  0.251  1.000  1.0
  O  O15  1  0.515  0.490  1.000  1.0
  O  O16  1  0.985  0.011  0.000  1.0
[/CIF]
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