The material structure described by YBaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms. Y(1) is bonded in a 11-coordinate geometry to three equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Y(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Y(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_BaYMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   5.552
_cell_length_c   7.840
_cell_angle_alpha   89.064
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.603
_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  0.244  0.750  0.500  1.0
  Ba  Ba1  1  0.756  0.250  0.500  1.0
  Y  Y2  1  0.238  0.750  0.000  1.0
  Y  Y3  1  0.762  0.250  0.000  1.0
  Mn  Mn4  1  0.250  0.250  0.758  1.0
  Mn  Mn5  1  0.250  0.250  0.242  1.0
  Mn  Mn6  1  0.750  0.750  0.758  1.0
  Mn  Mn7  1  0.750  0.750  0.242  1.0
  O  O8  1  0.179  0.250  0.000  1.0
  O  O9  1  0.821  0.750  0.000  1.0
  O  O10  1  0.475  0.527  0.804  1.0
  O  O11  1  0.475  0.973  0.196  1.0
  O  O12  1  0.525  0.027  0.804  1.0
  O  O13  1  0.525  0.473  0.196  1.0
  O  O14  1  0.972  0.473  0.756  1.0
  O  O15  1  0.972  0.027  0.244  1.0
  O  O16  1  0.028  0.973  0.756  1.0
  O  O17  1  0.028  0.527  0.244  1.0
  O  O18  1  0.281  0.250  0.500  1.0
  O  O19  1  0.719  0.750  0.500  1.0
[/CIF]
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The material structure described by YBaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms. Y(1) is bonded in a 11-coordinate geometry to three equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Y(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Y(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_BaYMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   5.552
_cell_length_c   7.840
_cell_angle_alpha   89.064
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.603
_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  0.244  0.750  0.500  1.0
  Ba  Ba1  1  0.756  0.250  0.500  1.0
  Y  Y2  1  0.238  0.750  0.000  1.0
  Y  Y3  1  0.762  0.250  0.000  1.0
  Mn  Mn4  1  0.250  0.250  0.758  1.0
  Mn  Mn5  1  0.250  0.250  0.242  1.0
  Mn  Mn6  1  0.750  0.750  0.758  1.0
  Mn  Mn7  1  0.750  0.750  0.242  1.0
  O  O8  1  0.179  0.250  0.000  1.0
  O  O9  1  0.821  0.750  0.000  1.0
  O  O10  1  0.475  0.527  0.804  1.0
  O  O11  1  0.475  0.973  0.196  1.0
  O  O12  1  0.525  0.027  0.804  1.0
  O  O13  1  0.525  0.473  0.196  1.0
  O  O14  1  0.972  0.473  0.756  1.0
  O  O15  1  0.972  0.027  0.244  1.0
  O  O16  1  0.028  0.973  0.756  1.0
  O  O17  1  0.028  0.527  0.244  1.0
  O  O18  1  0.281  0.250  0.500  1.0
  O  O19  1  0.719  0.750  0.500  1.0
[/CIF]
.