The compound described by MgCoF5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one F(1), two equivalent F(2), and four equivalent F(3) atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent Co(1)F6 octahedra, edges with two equivalent Co(1)F6 octahedra, and edges with two equivalent Mg(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 4-35°. Co(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra, corners with four equivalent Mg(1)F7 pentagonal bipyramids, and edges with two equivalent Mg(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. 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 Co(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Co(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Co(1) atom. is represented by the CIF file [CIF]
data_MgCoF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   5.251
_cell_length_c   7.370
_cell_angle_alpha   69.306
_cell_angle_beta   69.306
_cell_angle_gamma   72.148
_symmetry_Int_Tables_number   1
_cell_volume   173.938
_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  0.529  0.471  0.750  1.0
  Mg  Mg1  1  0.471  0.529  0.250  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.129  0.871  0.250  1.0
  F  F5  1  0.871  0.129  0.750  1.0
  F  F6  1  0.217  0.264  0.374  1.0
  F  F7  1  0.736  0.783  0.126  1.0
  F  F8  1  0.705  0.319  0.049  1.0
  F  F9  1  0.681  0.295  0.451  1.0
  F  F10  1  0.295  0.681  0.951  1.0
  F  F11  1  0.319  0.705  0.549  1.0
  F  F12  1  0.264  0.217  0.874  1.0
  F  F13  1  0.783  0.736  0.626  1.0
[/CIF]
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The compound described by MgCoF5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one F(1), two equivalent F(2), and four equivalent F(3) atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent Co(1)F6 octahedra, edges with two equivalent Co(1)F6 octahedra, and edges with two equivalent Mg(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 4-35°. Co(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra, corners with four equivalent Mg(1)F7 pentagonal bipyramids, and edges with two equivalent Mg(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. 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 Co(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Co(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one Co(1) atom. is represented by the CIF file [CIF]
data_MgCoF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   5.251
_cell_length_c   7.370
_cell_angle_alpha   69.306
_cell_angle_beta   69.306
_cell_angle_gamma   72.148
_symmetry_Int_Tables_number   1
_cell_volume   173.938
_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  0.529  0.471  0.750  1.0
  Mg  Mg1  1  0.471  0.529  0.250  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.129  0.871  0.250  1.0
  F  F5  1  0.871  0.129  0.750  1.0
  F  F6  1  0.217  0.264  0.374  1.0
  F  F7  1  0.736  0.783  0.126  1.0
  F  F8  1  0.705  0.319  0.049  1.0
  F  F9  1  0.681  0.295  0.451  1.0
  F  F10  1  0.295  0.681  0.951  1.0
  F  F11  1  0.319  0.705  0.549  1.0
  F  F12  1  0.264  0.217  0.874  1.0
  F  F13  1  0.783  0.736  0.626  1.0
[/CIF]
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