The material structure described by Ba3Co10O17 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(4), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Co(1)O6 octahedra, edges with three equivalent Co(4)O4 tetrahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Co(5)O6 octahedra, faces with three equivalent Co(2)O6 octahedra, and faces with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ba site, Ba(2) is bonded to six equivalent O(3) and six equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Co(2)O6 octahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Co(3)O6 octahedra, and faces with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with two equivalent Co(4)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Co(5)O6 octahedra, corners with three equivalent Co(4)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Co site, Co(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Co(4)O4 tetrahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the fourth Co site, Co(4) is bonded to one O(2) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, edges with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-60°. In the fifth Co site, Co(5) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with six equivalent Co(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Co(2), one Co(5), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Co(4) and three equivalent Co(1) atoms to form distorted corner-sharing OCo4 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Co(2), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Co(3) atoms. is represented by the CIF card [CIF]
data_Ba3Co10O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.576
_cell_length_b   12.576
_cell_length_c   12.576
_cell_angle_alpha   26.304
_cell_angle_beta   26.304
_cell_angle_gamma   26.304
_symmetry_Int_Tables_number   1
_cell_volume   344.167
_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  0.602  0.602  0.602  1.0
  Ba  Ba1  1  0.398  0.398  0.398  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.768  0.768  0.768  1.0
  Co  Co5  1  0.305  0.305  0.305  1.0
  Co  Co6  1  0.695  0.695  0.695  1.0
  Co  Co7  1  0.232  0.232  0.232  1.0
  Co  Co8  1  0.000  0.000  0.500  1.0
  Co  Co9  1  0.088  0.088  0.088  1.0
  Co  Co10  1  0.912  0.912  0.912  1.0
  Co  Co11  1  0.500  0.000  0.000  1.0
  Co  Co12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.353  0.353  0.883  1.0
  O  O14  1  0.141  0.141  0.141  1.0
  O  O15  1  0.647  0.647  0.117  1.0
  O  O16  1  0.117  0.647  0.647  1.0
  O  O17  1  0.353  0.883  0.353  1.0
  O  O18  1  0.888  0.432  0.888  1.0
  O  O19  1  0.888  0.888  0.432  1.0
  O  O20  1  0.500  0.500  0.000  1.0
  O  O21  1  0.500  0.000  0.500  1.0
  O  O22  1  0.112  0.112  0.568  1.0
  O  O23  1  0.112  0.568  0.112  1.0
  O  O24  1  0.883  0.353  0.353  1.0
  O  O25  1  0.647  0.117  0.647  1.0
  O  O26  1  0.432  0.888  0.888  1.0
  O  O27  1  0.000  0.500  0.500  1.0
  O  O28  1  0.859  0.859  0.859  1.0
  O  O29  1  0.568  0.112  0.112  1.0
[/CIF]
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The material structure described by Ba3Co10O17 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(4), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Co(1)O6 octahedra, edges with three equivalent Co(4)O4 tetrahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Co(5)O6 octahedra, faces with three equivalent Co(2)O6 octahedra, and faces with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ba site, Ba(2) is bonded to six equivalent O(3) and six equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Co(2)O6 octahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Co(3)O6 octahedra, and faces with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with two equivalent Co(4)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Co(5)O6 octahedra, corners with three equivalent Co(4)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Co site, Co(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Co(4)O4 tetrahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the fourth Co site, Co(4) is bonded to one O(2) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, edges with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-60°. In the fifth Co site, Co(5) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with six equivalent Co(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Co(2), one Co(5), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Co(4) and three equivalent Co(1) atoms to form distorted corner-sharing OCo4 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Co(2), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Co(3) atoms. is represented by the CIF card [CIF]
data_Ba3Co10O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.576
_cell_length_b   12.576
_cell_length_c   12.576
_cell_angle_alpha   26.304
_cell_angle_beta   26.304
_cell_angle_gamma   26.304
_symmetry_Int_Tables_number   1
_cell_volume   344.167
_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  0.602  0.602  0.602  1.0
  Ba  Ba1  1  0.398  0.398  0.398  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.768  0.768  0.768  1.0
  Co  Co5  1  0.305  0.305  0.305  1.0
  Co  Co6  1  0.695  0.695  0.695  1.0
  Co  Co7  1  0.232  0.232  0.232  1.0
  Co  Co8  1  0.000  0.000  0.500  1.0
  Co  Co9  1  0.088  0.088  0.088  1.0
  Co  Co10  1  0.912  0.912  0.912  1.0
  Co  Co11  1  0.500  0.000  0.000  1.0
  Co  Co12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.353  0.353  0.883  1.0
  O  O14  1  0.141  0.141  0.141  1.0
  O  O15  1  0.647  0.647  0.117  1.0
  O  O16  1  0.117  0.647  0.647  1.0
  O  O17  1  0.353  0.883  0.353  1.0
  O  O18  1  0.888  0.432  0.888  1.0
  O  O19  1  0.888  0.888  0.432  1.0
  O  O20  1  0.500  0.500  0.000  1.0
  O  O21  1  0.500  0.000  0.500  1.0
  O  O22  1  0.112  0.112  0.568  1.0
  O  O23  1  0.112  0.568  0.112  1.0
  O  O24  1  0.883  0.353  0.353  1.0
  O  O25  1  0.647  0.117  0.647  1.0
  O  O26  1  0.432  0.888  0.888  1.0
  O  O27  1  0.000  0.500  0.500  1.0
  O  O28  1  0.859  0.859  0.859  1.0
  O  O29  1  0.568  0.112  0.112  1.0
[/CIF]
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