The material described by MgMoF5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted MgF5 trigonal bipyramids that share corners with six equivalent Mo(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 9-65°. Mo(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MoF6 octahedra that share corners with two equivalent Mo(1)F6 octahedra and corners with six equivalent Mg(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Mo(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Mo(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMoF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   7.732
_cell_angle_alpha   69.460
_cell_angle_beta   69.460
_cell_angle_gamma   72.851
_symmetry_Int_Tables_number   1
_cell_volume   202.673
_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
  Mg  Mg0  1  0.516  0.484  0.750  1.0
  Mg  Mg1  1  0.484  0.516  0.250  1.0
  Mo  Mo2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.139  0.861  0.250  1.0
  F  F5  1  0.861  0.139  0.750  1.0
  F  F6  1  0.228  0.289  0.365  1.0
  F  F7  1  0.711  0.772  0.135  1.0
  F  F8  1  0.698  0.321  0.053  1.0
  F  F9  1  0.679  0.302  0.447  1.0
  F  F10  1  0.302  0.679  0.947  1.0
  F  F11  1  0.321  0.698  0.553  1.0
  F  F12  1  0.289  0.228  0.865  1.0
  F  F13  1  0.772  0.711  0.635  1.0
[/CIF]
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The material described by MgMoF5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted MgF5 trigonal bipyramids that share corners with six equivalent Mo(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 9-65°. Mo(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MoF6 octahedra that share corners with two equivalent Mo(1)F6 octahedra and corners with six equivalent Mg(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Mo(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Mo(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMoF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   7.732
_cell_angle_alpha   69.460
_cell_angle_beta   69.460
_cell_angle_gamma   72.851
_symmetry_Int_Tables_number   1
_cell_volume   202.673
_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
  Mg  Mg0  1  0.516  0.484  0.750  1.0
  Mg  Mg1  1  0.484  0.516  0.250  1.0
  Mo  Mo2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.139  0.861  0.250  1.0
  F  F5  1  0.861  0.139  0.750  1.0
  F  F6  1  0.228  0.289  0.365  1.0
  F  F7  1  0.711  0.772  0.135  1.0
  F  F8  1  0.698  0.321  0.053  1.0
  F  F9  1  0.679  0.302  0.447  1.0
  F  F10  1  0.302  0.679  0.947  1.0
  F  F11  1  0.321  0.698  0.553  1.0
  F  F12  1  0.289  0.228  0.865  1.0
  F  F13  1  0.772  0.711  0.635  1.0
[/CIF]
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