The structure described by Ba2MgMn2O6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Mg(1) is bonded in a trigonal pyramidal geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OBa2Mn2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), one Mg(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OBa2MgMn2 square pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ba2MgMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.082
_cell_length_b   6.235
_cell_length_c   5.723
_cell_angle_alpha   101.709
_cell_angle_beta   94.515
_cell_angle_gamma   123.843
_symmetry_Int_Tables_number   1
_cell_volume   171.541
_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  0.679  0.300  0.300  1.0
  Ba  Ba1  1  0.389  0.771  0.646  1.0
  Mg  Mg2  1  0.257  0.405  0.023  1.0
  Mn  Mn3  1  0.013  0.037  0.508  1.0
  Mn  Mn4  1  0.949  0.862  0.989  1.0
  O  O5  1  0.794  0.731  0.641  1.0
  O  O6  1  0.111  0.834  0.286  1.0
  O  O7  1  0.609  0.755  0.088  1.0
  O  O8  1  0.293  0.102  0.903  1.0
  O  O9  1  0.128  0.286  0.307  1.0
  O  O10  1  0.956  0.272  0.734  1.0
[/CIF]
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The structure described by Ba2MgMn2O6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Mg(1) is bonded in a trigonal pyramidal geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OBa2Mn2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), one Mg(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OBa2MgMn2 square pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ba2MgMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.082
_cell_length_b   6.235
_cell_length_c   5.723
_cell_angle_alpha   101.709
_cell_angle_beta   94.515
_cell_angle_gamma   123.843
_symmetry_Int_Tables_number   1
_cell_volume   171.541
_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  0.679  0.300  0.300  1.0
  Ba  Ba1  1  0.389  0.771  0.646  1.0
  Mg  Mg2  1  0.257  0.405  0.023  1.0
  Mn  Mn3  1  0.013  0.037  0.508  1.0
  Mn  Mn4  1  0.949  0.862  0.989  1.0
  O  O5  1  0.794  0.731  0.641  1.0
  O  O6  1  0.111  0.834  0.286  1.0
  O  O7  1  0.609  0.755  0.088  1.0
  O  O8  1  0.293  0.102  0.903  1.0
  O  O9  1  0.128  0.286  0.307  1.0
  O  O10  1  0.956  0.272  0.734  1.0
[/CIF]
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