The material described by MgSi(OF)6 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(3) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Si(1)F6 octahedra. The corner-sharing octahedral tilt angles are 34°. Si(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form SiF6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Mg(1) and one O(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one O(1) and one O(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one O(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Si(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Si(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSi(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.630
_cell_length_b   6.658
_cell_length_c   6.929
_cell_angle_alpha   62.515
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.116
_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  0.500  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.000  0.000  1.0
  Si  Si2  1  0.000  0.500  0.500  1.0
  Si  Si3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.305  0.950  0.326  1.0
  O  O5  1  0.805  0.050  0.174  1.0
  O  O6  1  0.695  0.050  0.674  1.0
  O  O7  1  0.195  0.950  0.826  1.0
  O  O8  1  0.779  0.891  0.689  1.0
  O  O9  1  0.279  0.109  0.811  1.0
  O  O10  1  0.221  0.109  0.311  1.0
  O  O11  1  0.721  0.891  0.189  1.0
  O  O12  1  0.390  0.136  0.703  1.0
  O  O13  1  0.890  0.864  0.797  1.0
  O  O14  1  0.610  0.864  0.297  1.0
  O  O15  1  0.110  0.136  0.203  1.0
  F  F16  1  0.662  0.576  0.027  1.0
  F  F17  1  0.162  0.424  0.473  1.0
  F  F18  1  0.338  0.424  0.973  1.0
  F  F19  1  0.838  0.576  0.527  1.0
  F  F20  1  0.436  0.707  0.049  1.0
  F  F21  1  0.936  0.293  0.451  1.0
  F  F22  1  0.564  0.293  0.951  1.0
  F  F23  1  0.064  0.707  0.549  1.0
  F  F24  1  0.504  0.696  0.711  1.0
  F  F25  1  0.004  0.304  0.789  1.0
  F  F26  1  0.496  0.304  0.289  1.0
  F  F27  1  0.996  0.696  0.211  1.0
[/CIF]
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The material described by MgSi(OF)6 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(3) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Si(1)F6 octahedra. The corner-sharing octahedral tilt angles are 34°. Si(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form SiF6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Mg(1) and one O(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one O(1) and one O(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one O(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Si(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Si(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSi(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.630
_cell_length_b   6.658
_cell_length_c   6.929
_cell_angle_alpha   62.515
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.116
_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  0.500  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.000  0.000  1.0
  Si  Si2  1  0.000  0.500  0.500  1.0
  Si  Si3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.305  0.950  0.326  1.0
  O  O5  1  0.805  0.050  0.174  1.0
  O  O6  1  0.695  0.050  0.674  1.0
  O  O7  1  0.195  0.950  0.826  1.0
  O  O8  1  0.779  0.891  0.689  1.0
  O  O9  1  0.279  0.109  0.811  1.0
  O  O10  1  0.221  0.109  0.311  1.0
  O  O11  1  0.721  0.891  0.189  1.0
  O  O12  1  0.390  0.136  0.703  1.0
  O  O13  1  0.890  0.864  0.797  1.0
  O  O14  1  0.610  0.864  0.297  1.0
  O  O15  1  0.110  0.136  0.203  1.0
  F  F16  1  0.662  0.576  0.027  1.0
  F  F17  1  0.162  0.424  0.473  1.0
  F  F18  1  0.338  0.424  0.973  1.0
  F  F19  1  0.838  0.576  0.527  1.0
  F  F20  1  0.436  0.707  0.049  1.0
  F  F21  1  0.936  0.293  0.451  1.0
  F  F22  1  0.564  0.293  0.951  1.0
  F  F23  1  0.064  0.707  0.549  1.0
  F  F24  1  0.504  0.696  0.711  1.0
  F  F25  1  0.004  0.304  0.789  1.0
  F  F26  1  0.496  0.304  0.289  1.0
  F  F27  1  0.996  0.696  0.211  1.0
[/CIF]
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