The structure described by Ba6Co6O16F crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(6), four equivalent O(2), and four equivalent O(5) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Co(1)O6 octahedra, and faces with six equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent O(4), two equivalent O(7), four equivalent O(3), and one F(1) atom. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), four equivalent O(3), and one F(1) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Co(2)O4 tetrahedra, and  a faceface with one Co(3)O6 octahedra. In the second Co site, Co(2) is bonded to one O(4), one O(7), and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and  a cornercorner with one Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-23°. In the third Co site, Co(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form CoO6 octahedra that share faces with three equivalent Ba(1)O12 cuboctahedra,  a faceface with one Co(1)O6 octahedra, and  a faceface with one Co(3)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Co(1), and one Co(2) atom. In the second O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Co(3) atoms to form a mixture of distorted corner and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-62°. In the third O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Co(3) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-62°. In the fourth O site, O(7) is bonded in a 2-coordinate geometry to two equivalent Ba(2) and two equivalent Co(2) atoms. In the fifth O site, O(1) is bonded to one Ba(1), one Ba(4), two equivalent Ba(3), one Co(1), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-75°. In the sixth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Co(1), and one Co(3) atom. In the seventh O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Co(1), and one Co(2) atom. F(1) is bonded in a T-shaped geometry to one Ba(2) and two equivalent Ba(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Co6O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.804
_cell_length_c   14.437
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.646
_symmetry_Int_Tables_number   1
_cell_volume   418.436
_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
  Ba  Ba0  1  0.000  1.000  0.500  1.0
  Ba  Ba1  1  0.682  0.318  0.000  1.0
  Ba  Ba2  1  0.338  0.662  0.647  1.0
  Ba  Ba3  1  0.338  0.662  0.353  1.0
  Ba  Ba4  1  0.001  0.999  0.812  1.0
  Ba  Ba5  1  0.001  0.999  0.188  1.0
  Co  Co6  1  0.673  0.327  0.756  1.0
  Co  Co7  1  0.673  0.327  0.244  1.0
  Co  Co8  1  0.326  0.674  0.882  1.0
  Co  Co9  1  0.326  0.674  0.118  1.0
  Co  Co10  1  0.674  0.326  0.585  1.0
  Co  Co11  1  0.674  0.326  0.415  1.0
  O  O12  1  0.830  0.170  0.656  1.0
  O  O13  1  0.383  0.180  0.669  1.0
  O  O14  1  0.820  0.617  0.669  1.0
  O  O15  1  0.830  0.170  0.344  1.0
  O  O16  1  0.383  0.180  0.331  1.0
  O  O17  1  0.820  0.617  0.331  1.0
  O  O18  1  0.988  0.486  0.834  1.0
  O  O19  1  0.514  0.012  0.834  1.0
  O  O20  1  0.495  0.505  0.851  1.0
  O  O21  1  0.988  0.486  0.166  1.0
  O  O22  1  0.514  0.012  0.166  1.0
  O  O23  1  0.495  0.505  0.149  1.0
  O  O24  1  0.516  0.032  0.500  1.0
  O  O25  1  0.524  0.476  0.500  1.0
  O  O26  1  0.968  0.484  0.500  1.0
  O  O27  1  0.258  0.742  0.000  1.0
  F  F28  1  0.948  0.052  0.000  1.0
[/CIF]
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The structure described by Ba6Co6O16F crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(6), four equivalent O(2), and four equivalent O(5) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Co(1)O6 octahedra, and faces with six equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent O(4), two equivalent O(7), four equivalent O(3), and one F(1) atom. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), four equivalent O(3), and one F(1) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Co(2)O4 tetrahedra, and  a faceface with one Co(3)O6 octahedra. In the second Co site, Co(2) is bonded to one O(4), one O(7), and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and  a cornercorner with one Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-23°. In the third Co site, Co(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form CoO6 octahedra that share faces with three equivalent Ba(1)O12 cuboctahedra,  a faceface with one Co(1)O6 octahedra, and  a faceface with one Co(3)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 1-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Co(1), and one Co(2) atom. In the second O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Co(3) atoms to form a mixture of distorted corner and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-62°. In the third O site, O(6) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Co(3) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-62°. In the fourth O site, O(7) is bonded in a 2-coordinate geometry to two equivalent Ba(2) and two equivalent Co(2) atoms. In the fifth O site, O(1) is bonded to one Ba(1), one Ba(4), two equivalent Ba(3), one Co(1), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 6-75°. In the sixth O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Co(1), and one Co(3) atom. In the seventh O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Co(1), and one Co(2) atom. F(1) is bonded in a T-shaped geometry to one Ba(2) and two equivalent Ba(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Co6O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.804
_cell_length_c   14.437
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.646
_symmetry_Int_Tables_number   1
_cell_volume   418.436
_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
  Ba  Ba0  1  0.000  1.000  0.500  1.0
  Ba  Ba1  1  0.682  0.318  0.000  1.0
  Ba  Ba2  1  0.338  0.662  0.647  1.0
  Ba  Ba3  1  0.338  0.662  0.353  1.0
  Ba  Ba4  1  0.001  0.999  0.812  1.0
  Ba  Ba5  1  0.001  0.999  0.188  1.0
  Co  Co6  1  0.673  0.327  0.756  1.0
  Co  Co7  1  0.673  0.327  0.244  1.0
  Co  Co8  1  0.326  0.674  0.882  1.0
  Co  Co9  1  0.326  0.674  0.118  1.0
  Co  Co10  1  0.674  0.326  0.585  1.0
  Co  Co11  1  0.674  0.326  0.415  1.0
  O  O12  1  0.830  0.170  0.656  1.0
  O  O13  1  0.383  0.180  0.669  1.0
  O  O14  1  0.820  0.617  0.669  1.0
  O  O15  1  0.830  0.170  0.344  1.0
  O  O16  1  0.383  0.180  0.331  1.0
  O  O17  1  0.820  0.617  0.331  1.0
  O  O18  1  0.988  0.486  0.834  1.0
  O  O19  1  0.514  0.012  0.834  1.0
  O  O20  1  0.495  0.505  0.851  1.0
  O  O21  1  0.988  0.486  0.166  1.0
  O  O22  1  0.514  0.012  0.166  1.0
  O  O23  1  0.495  0.505  0.149  1.0
  O  O24  1  0.516  0.032  0.500  1.0
  O  O25  1  0.524  0.476  0.500  1.0
  O  O26  1  0.968  0.484  0.500  1.0
  O  O27  1  0.258  0.742  0.000  1.0
  F  F28  1  0.948  0.052  0.000  1.0
[/CIF]
.