The material described by CsBa2Co2F9 crystallizes in the trigonal R3m space group. Cs(1) is bonded to three equivalent F(1), three equivalent F(3), and six equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Co(1)F6 octahedra, faces with four equivalent Ba(1)F12 cuboctahedra,  a faceface with one Co(1)F6 octahedra, and faces with three equivalent Co(2)F6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent F(1), three equivalent F(2), and six equivalent F(3) atoms to form BaF12 cuboctahedra that share corners with six equivalent Ba(1)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Co(1)F6 octahedra, and faces with three equivalent Co(2)F6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to three equivalent F(2), three equivalent F(3), and six equivalent F(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form CoF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Co(2)F6 octahedra,  a faceface with one Cs(1)F12 cuboctahedra, and faces with three equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. In the second Co site, Co(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form CoF6 octahedra that share corners with three equivalent Co(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), one Ba(1), two equivalent Ba(2), and one Co(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Ba(1), one Ba(2), and one Co(2) atom. In the third F site, F(3) is bonded in a distorted linear geometry to one Cs(1), one Ba(2), two equivalent Ba(1), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsBa2Co2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.963
_cell_length_b   7.963
_cell_length_c   7.963
_cell_angle_alpha   44.313
_cell_angle_beta   44.313
_cell_angle_gamma   44.313
_symmetry_Int_Tables_number   1
_cell_volume   223.964
_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
  Cs  Cs0  1  0.214  0.214  0.214  1.0
  Ba  Ba1  1  0.999  0.999  0.999  1.0
  Ba  Ba2  1  0.793  0.793  0.793  1.0
  Co  Co3  1  0.389  0.389  0.389  1.0
  Co  Co4  1  0.605  0.605  0.605  1.0
  F  F5  1  0.266  0.772  0.266  1.0
  F  F6  1  0.772  0.266  0.266  1.0
  F  F7  1  0.266  0.266  0.772  1.0
  F  F8  1  0.734  0.218  0.734  1.0
  F  F9  1  0.218  0.734  0.734  1.0
  F  F10  1  0.734  0.734  0.218  1.0
  F  F11  1  0.988  0.511  0.511  1.0
  F  F12  1  0.511  0.511  0.988  1.0
  F  F13  1  0.511  0.988  0.511  1.0
[/CIF]
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The material described by CsBa2Co2F9 crystallizes in the trigonal R3m space group. Cs(1) is bonded to three equivalent F(1), three equivalent F(3), and six equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Co(1)F6 octahedra, faces with four equivalent Ba(1)F12 cuboctahedra,  a faceface with one Co(1)F6 octahedra, and faces with three equivalent Co(2)F6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent F(1), three equivalent F(2), and six equivalent F(3) atoms to form BaF12 cuboctahedra that share corners with six equivalent Ba(1)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Co(1)F6 octahedra, and faces with three equivalent Co(2)F6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to three equivalent F(2), three equivalent F(3), and six equivalent F(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form CoF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Co(2)F6 octahedra,  a faceface with one Cs(1)F12 cuboctahedra, and faces with three equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. In the second Co site, Co(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form CoF6 octahedra that share corners with three equivalent Co(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, and faces with three equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), one Ba(1), two equivalent Ba(2), and one Co(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Ba(1), one Ba(2), and one Co(2) atom. In the third F site, F(3) is bonded in a distorted linear geometry to one Cs(1), one Ba(2), two equivalent Ba(1), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsBa2Co2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.963
_cell_length_b   7.963
_cell_length_c   7.963
_cell_angle_alpha   44.313
_cell_angle_beta   44.313
_cell_angle_gamma   44.313
_symmetry_Int_Tables_number   1
_cell_volume   223.964
_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
  Cs  Cs0  1  0.214  0.214  0.214  1.0
  Ba  Ba1  1  0.999  0.999  0.999  1.0
  Ba  Ba2  1  0.793  0.793  0.793  1.0
  Co  Co3  1  0.389  0.389  0.389  1.0
  Co  Co4  1  0.605  0.605  0.605  1.0
  F  F5  1  0.266  0.772  0.266  1.0
  F  F6  1  0.772  0.266  0.266  1.0
  F  F7  1  0.266  0.266  0.772  1.0
  F  F8  1  0.734  0.218  0.734  1.0
  F  F9  1  0.218  0.734  0.734  1.0
  F  F10  1  0.734  0.734  0.218  1.0
  F  F11  1  0.988  0.511  0.511  1.0
  F  F12  1  0.511  0.511  0.988  1.0
  F  F13  1  0.511  0.988  0.511  1.0
[/CIF]
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