The material structure described by MnAlF5 crystallizes in the orthorhombic Cmcm space group. Mn(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with six equivalent Al(1)F6 octahedra and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-55°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Al(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Mn(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.257
_cell_length_b   5.257
_cell_length_c   9.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   140.176
_symmetry_Int_Tables_number   1
_cell_volume   167.797
_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
  Mn  Mn0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Al  Al2  1  0.205  0.795  0.250  1.0
  Al  Al3  1  0.795  0.205  0.750  1.0
  F  F4  1  0.693  0.307  0.250  1.0
  F  F5  1  0.307  0.693  0.750  1.0
  F  F6  1  0.928  0.072  0.615  1.0
  F  F7  1  0.072  0.928  0.385  1.0
  F  F8  1  0.671  0.329  0.884  1.0
  F  F9  1  0.329  0.671  0.116  1.0
  F  F10  1  0.329  0.671  0.384  1.0
  F  F11  1  0.671  0.329  0.616  1.0
  F  F12  1  0.928  0.072  0.885  1.0
  F  F13  1  0.072  0.928  0.115  1.0
[/CIF]
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The material structure described by MnAlF5 crystallizes in the orthorhombic Cmcm space group. Mn(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with six equivalent Al(1)F6 octahedra and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-55°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Al(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Mn(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.257
_cell_length_b   5.257
_cell_length_c   9.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   140.176
_symmetry_Int_Tables_number   1
_cell_volume   167.797
_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
  Mn  Mn0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Al  Al2  1  0.205  0.795  0.250  1.0
  Al  Al3  1  0.795  0.205  0.750  1.0
  F  F4  1  0.693  0.307  0.250  1.0
  F  F5  1  0.307  0.693  0.750  1.0
  F  F6  1  0.928  0.072  0.615  1.0
  F  F7  1  0.072  0.928  0.385  1.0
  F  F8  1  0.671  0.329  0.884  1.0
  F  F9  1  0.329  0.671  0.116  1.0
  F  F10  1  0.329  0.671  0.384  1.0
  F  F11  1  0.671  0.329  0.616  1.0
  F  F12  1  0.928  0.072  0.885  1.0
  F  F13  1  0.072  0.928  0.115  1.0
[/CIF]
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