The material described by BaMnO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms. Mn(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.447
_cell_length_b   9.197
_cell_length_c   7.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   367.532
_cell_formula_units_Z   4
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  0.750  0.816  0.348  1.0
  Ba  Ba1  1  0.250  0.184  0.652  1.0
  Ba  Ba2  1  0.250  0.684  0.848  1.0
  Ba  Ba3  1  0.750  0.316  0.152  1.0
  Mn  Mn4  1  0.750  0.944  0.805  1.0
  Mn  Mn5  1  0.250  0.056  0.195  1.0
  Mn  Mn6  1  0.250  0.556  0.305  1.0
  Mn  Mn7  1  0.750  0.444  0.695  1.0
  O  O8  1  0.750  0.614  0.627  1.0
  O  O9  1  0.250  0.386  0.373  1.0
  O  O10  1  0.250  0.886  0.127  1.0
  O  O11  1  0.750  0.114  0.873  1.0
  O  O12  1  0.750  0.824  0.969  1.0
  O  O13  1  0.250  0.176  0.031  1.0
  O  O14  1  0.250  0.676  0.469  1.0
  O  O15  1  0.750  0.324  0.531  1.0
  O  O16  1  0.994  0.917  0.676  1.0
  O  O17  1  0.006  0.083  0.324  1.0
  O  O18  1  0.006  0.583  0.176  1.0
  O  O19  1  0.494  0.083  0.324  1.0
  O  O20  1  0.994  0.417  0.824  1.0
  O  O21  1  0.506  0.917  0.676  1.0
  O  O22  1  0.506  0.417  0.824  1.0
  O  O23  1  0.494  0.583  0.176  1.0
[/CIF]
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The material described by BaMnO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms. Mn(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.447
_cell_length_b   9.197
_cell_length_c   7.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   367.532
_cell_formula_units_Z   4
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  0.750  0.816  0.348  1.0
  Ba  Ba1  1  0.250  0.184  0.652  1.0
  Ba  Ba2  1  0.250  0.684  0.848  1.0
  Ba  Ba3  1  0.750  0.316  0.152  1.0
  Mn  Mn4  1  0.750  0.944  0.805  1.0
  Mn  Mn5  1  0.250  0.056  0.195  1.0
  Mn  Mn6  1  0.250  0.556  0.305  1.0
  Mn  Mn7  1  0.750  0.444  0.695  1.0
  O  O8  1  0.750  0.614  0.627  1.0
  O  O9  1  0.250  0.386  0.373  1.0
  O  O10  1  0.250  0.886  0.127  1.0
  O  O11  1  0.750  0.114  0.873  1.0
  O  O12  1  0.750  0.824  0.969  1.0
  O  O13  1  0.250  0.176  0.031  1.0
  O  O14  1  0.250  0.676  0.469  1.0
  O  O15  1  0.750  0.324  0.531  1.0
  O  O16  1  0.994  0.917  0.676  1.0
  O  O17  1  0.006  0.083  0.324  1.0
  O  O18  1  0.006  0.583  0.176  1.0
  O  O19  1  0.494  0.083  0.324  1.0
  O  O20  1  0.994  0.417  0.824  1.0
  O  O21  1  0.506  0.917  0.676  1.0
  O  O22  1  0.506  0.417  0.824  1.0
  O  O23  1  0.494  0.583  0.176  1.0
[/CIF]
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