The material 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 distorted 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 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(3) atom. In the second Cu site, Cu(2) is bonded in a distorted T-shaped geometry to one O(4) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(2), two equivalent Mg(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OBa2Mg2Cu square pyramids. 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 in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba4Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   14.277
_cell_length_c   3.485
_cell_angle_alpha   90.055
_cell_angle_beta   89.994
_cell_angle_gamma   83.371
_symmetry_Int_Tables_number   1
_cell_volume   302.172
_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  0.249  0.120  0.500  1.0
  Ba  Ba1  1  0.251  0.380  0.500  1.0
  Ba  Ba2  1  0.792  0.938  0.499  1.0
  Ba  Ba3  1  0.708  0.562  0.501  1.0
  Mg  Mg4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.277  0.906  1.000  1.0
  Cu  Cu6  1  0.222  0.594  0.001  1.0
  Cu  Cu7  1  0.765  0.164  0.000  1.0
  Cu  Cu8  1  0.735  0.336  1.000  1.0
  O  O9  1  0.074  0.820  0.999  1.0
  O  O10  1  0.993  0.256  0.000  1.0
  O  O11  1  0.028  0.508  0.000  1.0
  O  O12  1  0.472  0.992  1.000  1.0
  O  O13  1  0.426  0.681  0.001  1.0
  O  O14  1  0.507  0.244  1.000  1.0
  O  O15  1  0.540  0.444  1.000  1.0
  O  O16  1  0.960  0.056  0.000  1.0
[/CIF]
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The material 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 distorted 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 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(3) atom. In the second Cu site, Cu(2) is bonded in a distorted T-shaped geometry to one O(4) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(2), two equivalent Mg(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OBa2Mg2Cu square pyramids. 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 in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Ba4Mg(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   14.277
_cell_length_c   3.485
_cell_angle_alpha   90.055
_cell_angle_beta   89.994
_cell_angle_gamma   83.371
_symmetry_Int_Tables_number   1
_cell_volume   302.172
_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  0.249  0.120  0.500  1.0
  Ba  Ba1  1  0.251  0.380  0.500  1.0
  Ba  Ba2  1  0.792  0.938  0.499  1.0
  Ba  Ba3  1  0.708  0.562  0.501  1.0
  Mg  Mg4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.277  0.906  1.000  1.0
  Cu  Cu6  1  0.222  0.594  0.001  1.0
  Cu  Cu7  1  0.765  0.164  0.000  1.0
  Cu  Cu8  1  0.735  0.336  1.000  1.0
  O  O9  1  0.074  0.820  0.999  1.0
  O  O10  1  0.993  0.256  0.000  1.0
  O  O11  1  0.028  0.508  0.000  1.0
  O  O12  1  0.472  0.992  1.000  1.0
  O  O13  1  0.426  0.681  0.001  1.0
  O  O14  1  0.507  0.244  1.000  1.0
  O  O15  1  0.540  0.444  1.000  1.0
  O  O16  1  0.960  0.056  0.000  1.0
[/CIF]
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