The compound described by BaMn4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing MnO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mn(2) and three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.615
_cell_length_b   6.615
_cell_length_c   10.828
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   410.364
_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  0.667  0.333  0.464  1.0
  Ba  Ba1  1  0.333  0.667  0.964  1.0
  Mn  Mn2  1  0.831  0.169  0.191  1.0
  Mn  Mn3  1  0.661  0.831  0.691  1.0
  Mn  Mn4  1  0.169  0.339  0.691  1.0
  Mn  Mn5  1  0.831  0.661  0.191  1.0
  Mn  Mn6  1  0.339  0.169  0.191  1.0
  Mn  Mn7  1  0.169  0.831  0.691  1.0
  Mn  Mn8  1  0.000  0.000  0.447  1.0
  Mn  Mn9  1  0.000  0.000  0.947  1.0
  O  O10  1  0.855  0.145  0.013  1.0
  O  O11  1  0.710  0.855  0.513  1.0
  O  O12  1  0.145  0.290  0.513  1.0
  O  O13  1  0.855  0.710  0.013  1.0
  O  O14  1  0.290  0.145  0.013  1.0
  O  O15  1  0.145  0.855  0.513  1.0
  O  O16  1  0.000  0.000  0.761  1.0
  O  O17  1  0.000  0.000  0.262  1.0
  O  O18  1  0.524  0.476  0.256  1.0
  O  O19  1  0.048  0.524  0.756  1.0
  O  O20  1  0.476  0.952  0.756  1.0
  O  O21  1  0.524  0.048  0.256  1.0
  O  O22  1  0.476  0.524  0.756  1.0
  O  O23  1  0.952  0.476  0.256  1.0
[/CIF]
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The compound described by BaMn4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing MnO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mn(2) and three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.615
_cell_length_b   6.615
_cell_length_c   10.828
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   410.364
_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  0.667  0.333  0.464  1.0
  Ba  Ba1  1  0.333  0.667  0.964  1.0
  Mn  Mn2  1  0.831  0.169  0.191  1.0
  Mn  Mn3  1  0.661  0.831  0.691  1.0
  Mn  Mn4  1  0.169  0.339  0.691  1.0
  Mn  Mn5  1  0.831  0.661  0.191  1.0
  Mn  Mn6  1  0.339  0.169  0.191  1.0
  Mn  Mn7  1  0.169  0.831  0.691  1.0
  Mn  Mn8  1  0.000  0.000  0.447  1.0
  Mn  Mn9  1  0.000  0.000  0.947  1.0
  O  O10  1  0.855  0.145  0.013  1.0
  O  O11  1  0.710  0.855  0.513  1.0
  O  O12  1  0.145  0.290  0.513  1.0
  O  O13  1  0.855  0.710  0.013  1.0
  O  O14  1  0.290  0.145  0.013  1.0
  O  O15  1  0.145  0.855  0.513  1.0
  O  O16  1  0.000  0.000  0.761  1.0
  O  O17  1  0.000  0.000  0.262  1.0
  O  O18  1  0.524  0.476  0.256  1.0
  O  O19  1  0.048  0.524  0.756  1.0
  O  O20  1  0.476  0.952  0.756  1.0
  O  O21  1  0.524  0.048  0.256  1.0
  O  O22  1  0.476  0.524  0.756  1.0
  O  O23  1  0.952  0.476  0.256  1.0
[/CIF]
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