The structure described by BaMnAlF7 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(4), one F(7), two equivalent F(3), two equivalent F(5), two equivalent F(6), and three equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(6), and two equivalent F(7) atoms to form MnF6 octahedra that share corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms. Al(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form AlF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are seven inequivalent F sites. In the first F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Mn(2), and one Al(1) atom. In the second F site, F(4) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(2), and one Al(1) atom. In the third F site, F(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mn(2), and one Al(1) atom. In the fourth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mn(1), and one Al(1) atom. In the fifth F site, F(7) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one Al(1) atom. In the seventh F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_BaMnAlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.428
_cell_length_c   14.708
_cell_angle_alpha   88.793
_cell_angle_beta   88.793
_cell_angle_gamma   41.692
_symmetry_Int_Tables_number   1
_cell_volume   539.567
_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  0.650  0.730  0.878  1.0
  Ba  Ba1  1  0.350  0.270  0.122  1.0
  Ba  Ba2  1  0.270  0.350  0.622  1.0
  Ba  Ba3  1  0.730  0.650  0.378  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.952  0.048  0.750  1.0
  Mn  Mn7  1  0.048  0.952  0.250  1.0
  Al  Al8  1  0.386  0.373  0.875  1.0
  Al  Al9  1  0.614  0.627  0.125  1.0
  Al  Al10  1  0.627  0.614  0.625  1.0
  Al  Al11  1  0.373  0.386  0.375  1.0
  F  F12  1  0.415  0.751  0.524  1.0
  F  F13  1  0.585  0.249  0.476  1.0
  F  F14  1  0.249  0.585  0.976  1.0
  F  F15  1  0.751  0.415  0.024  1.0
  F  F16  1  0.691  0.799  0.591  1.0
  F  F17  1  0.309  0.201  0.409  1.0
  F  F18  1  0.201  0.309  0.909  1.0
  F  F19  1  0.799  0.691  0.091  1.0
  F  F20  1  0.547  0.128  0.781  1.0
  F  F21  1  0.453  0.872  0.219  1.0
  F  F22  1  0.872  0.453  0.719  1.0
  F  F23  1  0.128  0.547  0.281  1.0
  F  F24  1  0.603  0.394  0.656  1.0
  F  F25  1  0.397  0.606  0.344  1.0
  F  F26  1  0.606  0.397  0.844  1.0
  F  F27  1  0.394  0.603  0.156  1.0
  F  F28  1  0.352  0.888  0.699  1.0
  F  F29  1  0.648  0.112  0.301  1.0
  F  F30  1  0.112  0.648  0.801  1.0
  F  F31  1  0.888  0.352  0.199  1.0
  F  F32  1  0.665  0.078  0.951  1.0
  F  F33  1  0.335  0.922  0.049  1.0
  F  F34  1  0.922  0.335  0.549  1.0
  F  F35  1  0.078  0.665  0.451  1.0
  F  F36  1  0.860  0.020  0.129  1.0
  F  F37  1  0.140  0.980  0.871  1.0
  F  F38  1  0.980  0.140  0.371  1.0
  F  F39  1  0.020  0.860  0.629  1.0
[/CIF]
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The structure described by BaMnAlF7 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(4), one F(7), two equivalent F(3), two equivalent F(5), two equivalent F(6), and three equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(6), and two equivalent F(7) atoms to form MnF6 octahedra that share corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms. Al(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form AlF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are seven inequivalent F sites. In the first F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Mn(2), and one Al(1) atom. In the second F site, F(4) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(2), and one Al(1) atom. In the third F site, F(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mn(2), and one Al(1) atom. In the fourth F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Mn(1), and one Al(1) atom. In the fifth F site, F(7) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one Al(1) atom. In the seventh F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_BaMnAlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.428
_cell_length_c   14.708
_cell_angle_alpha   88.793
_cell_angle_beta   88.793
_cell_angle_gamma   41.692
_symmetry_Int_Tables_number   1
_cell_volume   539.567
_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  0.650  0.730  0.878  1.0
  Ba  Ba1  1  0.350  0.270  0.122  1.0
  Ba  Ba2  1  0.270  0.350  0.622  1.0
  Ba  Ba3  1  0.730  0.650  0.378  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.952  0.048  0.750  1.0
  Mn  Mn7  1  0.048  0.952  0.250  1.0
  Al  Al8  1  0.386  0.373  0.875  1.0
  Al  Al9  1  0.614  0.627  0.125  1.0
  Al  Al10  1  0.627  0.614  0.625  1.0
  Al  Al11  1  0.373  0.386  0.375  1.0
  F  F12  1  0.415  0.751  0.524  1.0
  F  F13  1  0.585  0.249  0.476  1.0
  F  F14  1  0.249  0.585  0.976  1.0
  F  F15  1  0.751  0.415  0.024  1.0
  F  F16  1  0.691  0.799  0.591  1.0
  F  F17  1  0.309  0.201  0.409  1.0
  F  F18  1  0.201  0.309  0.909  1.0
  F  F19  1  0.799  0.691  0.091  1.0
  F  F20  1  0.547  0.128  0.781  1.0
  F  F21  1  0.453  0.872  0.219  1.0
  F  F22  1  0.872  0.453  0.719  1.0
  F  F23  1  0.128  0.547  0.281  1.0
  F  F24  1  0.603  0.394  0.656  1.0
  F  F25  1  0.397  0.606  0.344  1.0
  F  F26  1  0.606  0.397  0.844  1.0
  F  F27  1  0.394  0.603  0.156  1.0
  F  F28  1  0.352  0.888  0.699  1.0
  F  F29  1  0.648  0.112  0.301  1.0
  F  F30  1  0.112  0.648  0.801  1.0
  F  F31  1  0.888  0.352  0.199  1.0
  F  F32  1  0.665  0.078  0.951  1.0
  F  F33  1  0.335  0.922  0.049  1.0
  F  F34  1  0.922  0.335  0.549  1.0
  F  F35  1  0.078  0.665  0.451  1.0
  F  F36  1  0.860  0.020  0.129  1.0
  F  F37  1  0.140  0.980  0.871  1.0
  F  F38  1  0.980  0.140  0.371  1.0
  F  F39  1  0.020  0.860  0.629  1.0
[/CIF]
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