The crystal structure described by Ca3MnF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Ca site, Ca(2) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Ca site, Ca(3) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ca(2), one Ca(3), and one Mn(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(3), and one Mn(1) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ca3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.046
_cell_length_b   8.416
_cell_length_c   6.845
_cell_angle_alpha   68.722
_cell_angle_beta   143.865
_cell_angle_gamma   130.253
_symmetry_Int_Tables_number   1
_cell_volume   195.179
_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
  Ca  Ca0  1  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.103  0.320  0.959  1.0
  F  F5  1  0.897  0.680  0.041  1.0
  F  F6  1  0.599  0.832  0.445  1.0
  F  F7  1  0.401  0.168  0.555  1.0
  F  F8  1  0.634  0.832  0.968  1.0
  F  F9  1  0.366  0.168  0.032  1.0
[/CIF]
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The crystal structure described by Ca3MnF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Ca site, Ca(2) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Ca site, Ca(3) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ca(2), one Ca(3), and one Mn(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(3), and one Mn(1) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ca3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.046
_cell_length_b   8.416
_cell_length_c   6.845
_cell_angle_alpha   68.722
_cell_angle_beta   143.865
_cell_angle_gamma   130.253
_symmetry_Int_Tables_number   1
_cell_volume   195.179
_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
  Ca  Ca0  1  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.103  0.320  0.959  1.0
  F  F5  1  0.897  0.680  0.041  1.0
  F  F6  1  0.599  0.832  0.445  1.0
  F  F7  1  0.401  0.168  0.555  1.0
  F  F8  1  0.634  0.832  0.968  1.0
  F  F9  1  0.366  0.168  0.032  1.0
[/CIF]
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