The crystal structure described by BaYMn4O7 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. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form YO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra and corners with nine equivalent Mn(1)O4 tetrahedra. 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 MnO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with four equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra and corners with six equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Mn(2) and three equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. In the third O site, O(3) is bonded to one Ba(1), one Y(1), and two equivalent Mn(1) atoms to form distorted OBaYMn2 trigonal pyramids that share corners with two equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(3)BaYMn2 trigonal pyramids, and edges with two equivalent O(3)BaYMn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYMn4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.550
_cell_length_b   6.550
_cell_length_c   10.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.860
_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  0.475  1.0
  Ba  Ba1  1  0.333  0.667  0.975  1.0
  Y  Y2  1  0.667  0.333  0.880  1.0
  Y  Y3  1  0.333  0.667  0.380  1.0
  Mn  Mn4  1  0.830  0.170  0.190  1.0
  Mn  Mn5  1  0.660  0.830  0.690  1.0
  Mn  Mn6  1  0.170  0.340  0.690  1.0
  Mn  Mn7  1  0.830  0.660  0.190  1.0
  Mn  Mn8  1  0.340  0.170  0.190  1.0
  Mn  Mn9  1  0.170  0.830  0.690  1.0
  Mn  Mn10  1  0.000  0.000  0.442  1.0
  Mn  Mn11  1  0.000  0.000  0.942  1.0
  O  O12  1  0.831  0.169  0.004  1.0
  O  O13  1  0.663  0.831  0.504  1.0
  O  O14  1  0.169  0.337  0.504  1.0
  O  O15  1  0.831  0.663  0.004  1.0
  O  O16  1  0.337  0.169  0.004  1.0
  O  O17  1  0.169  0.831  0.504  1.0
  O  O18  1  0.000  0.000  0.751  1.0
  O  O19  1  0.000  0.000  0.251  1.0
  O  O20  1  0.505  0.495  0.268  1.0
  O  O21  1  0.010  0.505  0.768  1.0
  O  O22  1  0.495  0.990  0.768  1.0
  O  O23  1  0.505  0.010  0.268  1.0
  O  O24  1  0.495  0.505  0.768  1.0
  O  O25  1  0.990  0.495  0.268  1.0
[/CIF]
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The crystal structure described by BaYMn4O7 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. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form YO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra and corners with nine equivalent Mn(1)O4 tetrahedra. 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 MnO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with four equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra and corners with six equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Mn(2) and three equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. In the third O site, O(3) is bonded to one Ba(1), one Y(1), and two equivalent Mn(1) atoms to form distorted OBaYMn2 trigonal pyramids that share corners with two equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(3)BaYMn2 trigonal pyramids, and edges with two equivalent O(3)BaYMn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYMn4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.550
_cell_length_b   6.550
_cell_length_c   10.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.860
_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  0.475  1.0
  Ba  Ba1  1  0.333  0.667  0.975  1.0
  Y  Y2  1  0.667  0.333  0.880  1.0
  Y  Y3  1  0.333  0.667  0.380  1.0
  Mn  Mn4  1  0.830  0.170  0.190  1.0
  Mn  Mn5  1  0.660  0.830  0.690  1.0
  Mn  Mn6  1  0.170  0.340  0.690  1.0
  Mn  Mn7  1  0.830  0.660  0.190  1.0
  Mn  Mn8  1  0.340  0.170  0.190  1.0
  Mn  Mn9  1  0.170  0.830  0.690  1.0
  Mn  Mn10  1  0.000  0.000  0.442  1.0
  Mn  Mn11  1  0.000  0.000  0.942  1.0
  O  O12  1  0.831  0.169  0.004  1.0
  O  O13  1  0.663  0.831  0.504  1.0
  O  O14  1  0.169  0.337  0.504  1.0
  O  O15  1  0.831  0.663  0.004  1.0
  O  O16  1  0.337  0.169  0.004  1.0
  O  O17  1  0.169  0.831  0.504  1.0
  O  O18  1  0.000  0.000  0.751  1.0
  O  O19  1  0.000  0.000  0.251  1.0
  O  O20  1  0.505  0.495  0.268  1.0
  O  O21  1  0.010  0.505  0.768  1.0
  O  O22  1  0.495  0.990  0.768  1.0
  O  O23  1  0.505  0.010  0.268  1.0
  O  O24  1  0.495  0.505  0.768  1.0
  O  O25  1  0.990  0.495  0.268  1.0
[/CIF]
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