The material structure described by MgBiF5 crystallizes in the monoclinic Cc space group. Mg(1) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form MgF5 trigonal bipyramids that share corners with six equivalent Bi(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 12-63°. Bi(1) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form BiF6 octahedra that share corners with two equivalent Bi(1)F6 octahedra and corners with six equivalent Mg(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Bi(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Mg(1) and one Bi(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Bi(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Bi(1) atom. is represented by the CIF file [CIF]
data_MgBiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.775
_cell_length_b   5.775
_cell_length_c   8.498
_cell_angle_alpha   67.936
_cell_angle_beta   67.936
_cell_angle_gamma   71.259
_symmetry_Int_Tables_number   1
_cell_volume   237.992
_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  0.515  0.488  0.746  1.0
  Mg  Mg1  1  0.488  0.515  0.246  1.0
  Bi  Bi2  1  0.003  0.999  0.996  1.0
  Bi  Bi3  1  0.999  0.003  0.496  1.0
  F  F4  1  0.163  0.839  0.247  1.0
  F  F5  1  0.839  0.163  0.747  1.0
  F  F6  1  0.229  0.309  0.355  1.0
  F  F7  1  0.698  0.769  0.141  1.0
  F  F8  1  0.706  0.331  0.074  1.0
  F  F9  1  0.661  0.312  0.432  1.0
  F  F10  1  0.312  0.661  0.932  1.0
  F  F11  1  0.331  0.706  0.574  1.0
  F  F12  1  0.309  0.229  0.855  1.0
  F  F13  1  0.769  0.698  0.641  1.0
[/CIF]
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The material structure described by MgBiF5 crystallizes in the monoclinic Cc space group. Mg(1) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form MgF5 trigonal bipyramids that share corners with six equivalent Bi(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 12-63°. Bi(1) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form BiF6 octahedra that share corners with two equivalent Bi(1)F6 octahedra and corners with six equivalent Mg(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Bi(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Bi(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Mg(1) and one Bi(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Bi(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Bi(1) atom. is represented by the CIF file [CIF]
data_MgBiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.775
_cell_length_b   5.775
_cell_length_c   8.498
_cell_angle_alpha   67.936
_cell_angle_beta   67.936
_cell_angle_gamma   71.259
_symmetry_Int_Tables_number   1
_cell_volume   237.992
_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  0.515  0.488  0.746  1.0
  Mg  Mg1  1  0.488  0.515  0.246  1.0
  Bi  Bi2  1  0.003  0.999  0.996  1.0
  Bi  Bi3  1  0.999  0.003  0.496  1.0
  F  F4  1  0.163  0.839  0.247  1.0
  F  F5  1  0.839  0.163  0.747  1.0
  F  F6  1  0.229  0.309  0.355  1.0
  F  F7  1  0.698  0.769  0.141  1.0
  F  F8  1  0.706  0.331  0.074  1.0
  F  F9  1  0.661  0.312  0.432  1.0
  F  F10  1  0.312  0.661  0.932  1.0
  F  F11  1  0.331  0.706  0.574  1.0
  F  F12  1  0.309  0.229  0.855  1.0
  F  F13  1  0.769  0.698  0.641  1.0
[/CIF]
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