The material described by BaMn4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 12-coordinate geometry to six equivalent O(1) and six equivalent O(3) 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 MnO4 tetrahedra that share corners with three equivalent Al(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 48-55°. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted MnO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra and corners with six equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra and corners with nine equivalent Mn(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Mn(1), one Mn(2), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Mn(2) and three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Mn(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_BaMn4AlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.309
_cell_length_b   6.309
_cell_length_c   10.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   346.045
_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  0.521  1.0
  Ba  Ba1  1  0.333  0.667  0.021  1.0
  Mn  Mn2  1  0.822  0.178  0.196  1.0
  Mn  Mn3  1  0.644  0.822  0.696  1.0
  Mn  Mn4  1  0.178  0.356  0.696  1.0
  Mn  Mn5  1  0.822  0.644  0.196  1.0
  Mn  Mn6  1  0.356  0.178  0.196  1.0
  Mn  Mn7  1  0.178  0.822  0.696  1.0
  Mn  Mn8  1  0.000  0.000  0.446  1.0
  Mn  Mn9  1  0.000  0.000  0.946  1.0
  Al  Al10  1  0.667  0.333  0.886  1.0
  Al  Al11  1  0.333  0.667  0.386  1.0
  O  O12  1  0.816  0.184  0.992  1.0
  O  O13  1  0.632  0.816  0.492  1.0
  O  O14  1  0.184  0.368  0.492  1.0
  O  O15  1  0.816  0.632  0.992  1.0
  O  O16  1  0.368  0.184  0.992  1.0
  O  O17  1  0.184  0.816  0.492  1.0
  O  O18  1  0.000  0.000  0.734  1.0
  O  O19  1  0.000  0.000  0.234  1.0
  O  O20  1  0.480  0.520  0.261  1.0
  O  O21  1  0.960  0.480  0.761  1.0
  O  O22  1  0.520  0.040  0.761  1.0
  O  O23  1  0.480  0.960  0.261  1.0
  O  O24  1  0.520  0.480  0.761  1.0
  O  O25  1  0.040  0.520  0.261  1.0
[/CIF]
.
The material described by BaMn4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 12-coordinate geometry to six equivalent O(1) and six equivalent O(3) 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 MnO4 tetrahedra that share corners with three equivalent Al(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 48-55°. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted MnO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra and corners with six equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra and corners with nine equivalent Mn(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Mn(1), one Mn(2), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Mn(2) and three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Mn(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_BaMn4AlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.309
_cell_length_b   6.309
_cell_length_c   10.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   346.045
_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  0.521  1.0
  Ba  Ba1  1  0.333  0.667  0.021  1.0
  Mn  Mn2  1  0.822  0.178  0.196  1.0
  Mn  Mn3  1  0.644  0.822  0.696  1.0
  Mn  Mn4  1  0.178  0.356  0.696  1.0
  Mn  Mn5  1  0.822  0.644  0.196  1.0
  Mn  Mn6  1  0.356  0.178  0.196  1.0
  Mn  Mn7  1  0.178  0.822  0.696  1.0
  Mn  Mn8  1  0.000  0.000  0.446  1.0
  Mn  Mn9  1  0.000  0.000  0.946  1.0
  Al  Al10  1  0.667  0.333  0.886  1.0
  Al  Al11  1  0.333  0.667  0.386  1.0
  O  O12  1  0.816  0.184  0.992  1.0
  O  O13  1  0.632  0.816  0.492  1.0
  O  O14  1  0.184  0.368  0.492  1.0
  O  O15  1  0.816  0.632  0.992  1.0
  O  O16  1  0.368  0.184  0.992  1.0
  O  O17  1  0.184  0.816  0.492  1.0
  O  O18  1  0.000  0.000  0.734  1.0
  O  O19  1  0.000  0.000  0.234  1.0
  O  O20  1  0.480  0.520  0.261  1.0
  O  O21  1  0.960  0.480  0.761  1.0
  O  O22  1  0.520  0.040  0.761  1.0
  O  O23  1  0.480  0.960  0.261  1.0
  O  O24  1  0.520  0.480  0.761  1.0
  O  O25  1  0.040  0.520  0.261  1.0
[/CIF]
.