The material structure described by Ba2MgReFeO6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Fe(1), one O(1), one O(3), one O(4), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. Re(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded in a trigonal planar geometry to one Ba(1), one O(1), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Re(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Re(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Re(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Re(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Re(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgFeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.022
_cell_length_b   6.520
_cell_length_c   6.009
_cell_angle_alpha   89.938
_cell_angle_beta   119.924
_cell_angle_gamma   118.264
_symmetry_Int_Tables_number   1
_cell_volume   171.338
_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  0.460  0.188  0.730  1.0
  Ba  Ba1  1  0.586  0.887  0.293  1.0
  Mg  Mg2  1  0.175  0.265  0.087  1.0
  Fe  Fe3  1  0.844  0.769  0.922  1.0
  Re  Re4  1  0.022  0.534  0.511  1.0
  O  O5  1  0.026  0.768  0.745  1.0
  O  O6  1  0.021  0.306  0.279  1.0
  O  O7  1  0.490  0.776  0.744  1.0
  O  O8  1  0.023  0.770  0.282  1.0
  O  O9  1  0.559  0.298  0.281  1.0
  O  O10  1  0.023  0.304  0.740  1.0
[/CIF]
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The material structure described by Ba2MgReFeO6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Fe(1), one O(1), one O(3), one O(4), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. Re(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded in a trigonal planar geometry to one Ba(1), one O(1), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Re(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Re(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Re(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Re(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Re(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgFeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.022
_cell_length_b   6.520
_cell_length_c   6.009
_cell_angle_alpha   89.938
_cell_angle_beta   119.924
_cell_angle_gamma   118.264
_symmetry_Int_Tables_number   1
_cell_volume   171.338
_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  0.460  0.188  0.730  1.0
  Ba  Ba1  1  0.586  0.887  0.293  1.0
  Mg  Mg2  1  0.175  0.265  0.087  1.0
  Fe  Fe3  1  0.844  0.769  0.922  1.0
  Re  Re4  1  0.022  0.534  0.511  1.0
  O  O5  1  0.026  0.768  0.745  1.0
  O  O6  1  0.021  0.306  0.279  1.0
  O  O7  1  0.490  0.776  0.744  1.0
  O  O8  1  0.023  0.770  0.282  1.0
  O  O9  1  0.559  0.298  0.281  1.0
  O  O10  1  0.023  0.304  0.740  1.0
[/CIF]
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