The material described by YMnF5 crystallizes in the orthorhombic Immm space group. Y(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form YF6 octahedra that share corners with two equivalent Y(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. Mn(1) is bonded to two equivalent F(2) and four F(1,1) atoms to form distorted MnF6 octahedra that share corners with six equivalent Y(1)F6 octahedra and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Y(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Y(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fourth F site, F(1) is bonded in a trigonal planar geometry to one Y(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_YMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.764
_cell_length_c   5.764
_cell_angle_alpha   137.421
_cell_angle_beta   106.684
_cell_angle_gamma   88.657
_symmetry_Int_Tables_number   1
_cell_volume   118.800
_cell_formula_units_Z   1
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
  Y  Y0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.815  0.500  0.315  1.0
  F  F3  1  0.185  0.500  0.685  1.0
  F  F4  1  0.236  0.236  0.000  1.0
  F  F5  1  0.764  0.764  0.000  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by YMnF5 crystallizes in the orthorhombic Immm space group. Y(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form YF6 octahedra that share corners with two equivalent Y(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. Mn(1) is bonded to two equivalent F(2) and four F(1,1) atoms to form distorted MnF6 octahedra that share corners with six equivalent Y(1)F6 octahedra and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Y(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Y(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fourth F site, F(1) is bonded in a trigonal planar geometry to one Y(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_YMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.764
_cell_length_c   5.764
_cell_angle_alpha   137.421
_cell_angle_beta   106.684
_cell_angle_gamma   88.657
_symmetry_Int_Tables_number   1
_cell_volume   118.800
_cell_formula_units_Z   1
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
  Y  Y0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.815  0.500  0.315  1.0
  F  F3  1  0.185  0.500  0.685  1.0
  F  F4  1  0.236  0.236  0.000  1.0
  F  F5  1  0.764  0.764  0.000  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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