The compound described by Ba3CaTiWO9 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ca(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent W(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one W(1)O6 octahedra, and faces with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Ca(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent W(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. Ti(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form WO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(1), and one W(1) atom to form a mixture of distorted face and corner-sharing OBa4TiW octahedra. The corner-sharing octahedral tilt angles range from 8-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ca(1), and one W(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ca(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Ba3CaTiWO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   14.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   467.456
_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
  Ba  Ba0  1  0.000  0.000  0.746  1.0
  Ba  Ba1  1  0.000  0.000  0.246  1.0
  Ba  Ba2  1  0.667  0.333  0.399  1.0
  Ba  Ba3  1  0.333  0.667  0.605  1.0
  Ba  Ba4  1  0.333  0.667  0.899  1.0
  Ba  Ba5  1  0.667  0.333  0.105  1.0
  Ca  Ca6  1  0.000  0.000  0.502  1.0
  Ca  Ca7  1  0.000  0.000  0.002  1.0
  Ti  Ti8  1  0.667  0.333  0.646  1.0
  Ti  Ti9  1  0.333  0.667  0.146  1.0
  W  W10  1  0.333  0.667  0.339  1.0
  W  W11  1  0.667  0.333  0.839  1.0
  O  O12  1  0.518  0.035  0.754  1.0
  O  O13  1  0.518  0.482  0.754  1.0
  O  O14  1  0.965  0.482  0.754  1.0
  O  O15  1  0.482  0.965  0.254  1.0
  O  O16  1  0.482  0.518  0.254  1.0
  O  O17  1  0.035  0.518  0.254  1.0
  O  O18  1  0.823  0.645  0.907  1.0
  O  O19  1  0.823  0.177  0.907  1.0
  O  O20  1  0.355  0.177  0.907  1.0
  O  O21  1  0.175  0.350  0.093  1.0
  O  O22  1  0.175  0.825  0.093  1.0
  O  O23  1  0.650  0.825  0.093  1.0
  O  O24  1  0.177  0.355  0.407  1.0
  O  O25  1  0.177  0.823  0.407  1.0
  O  O26  1  0.645  0.823  0.407  1.0
  O  O27  1  0.825  0.650  0.593  1.0
  O  O28  1  0.825  0.175  0.593  1.0
  O  O29  1  0.350  0.175  0.593  1.0
[/CIF]
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The compound described by Ba3CaTiWO9 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ca(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent W(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one W(1)O6 octahedra, and faces with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Ca(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent W(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. Ti(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form WO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(1), and one W(1) atom to form a mixture of distorted face and corner-sharing OBa4TiW octahedra. The corner-sharing octahedral tilt angles range from 8-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ca(1), and one W(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ca(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Ba3CaTiWO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   14.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   467.456
_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
  Ba  Ba0  1  0.000  0.000  0.746  1.0
  Ba  Ba1  1  0.000  0.000  0.246  1.0
  Ba  Ba2  1  0.667  0.333  0.399  1.0
  Ba  Ba3  1  0.333  0.667  0.605  1.0
  Ba  Ba4  1  0.333  0.667  0.899  1.0
  Ba  Ba5  1  0.667  0.333  0.105  1.0
  Ca  Ca6  1  0.000  0.000  0.502  1.0
  Ca  Ca7  1  0.000  0.000  0.002  1.0
  Ti  Ti8  1  0.667  0.333  0.646  1.0
  Ti  Ti9  1  0.333  0.667  0.146  1.0
  W  W10  1  0.333  0.667  0.339  1.0
  W  W11  1  0.667  0.333  0.839  1.0
  O  O12  1  0.518  0.035  0.754  1.0
  O  O13  1  0.518  0.482  0.754  1.0
  O  O14  1  0.965  0.482  0.754  1.0
  O  O15  1  0.482  0.965  0.254  1.0
  O  O16  1  0.482  0.518  0.254  1.0
  O  O17  1  0.035  0.518  0.254  1.0
  O  O18  1  0.823  0.645  0.907  1.0
  O  O19  1  0.823  0.177  0.907  1.0
  O  O20  1  0.355  0.177  0.907  1.0
  O  O21  1  0.175  0.350  0.093  1.0
  O  O22  1  0.175  0.825  0.093  1.0
  O  O23  1  0.650  0.825  0.093  1.0
  O  O24  1  0.177  0.355  0.407  1.0
  O  O25  1  0.177  0.823  0.407  1.0
  O  O26  1  0.645  0.823  0.407  1.0
  O  O27  1  0.825  0.650  0.593  1.0
  O  O28  1  0.825  0.175  0.593  1.0
  O  O29  1  0.350  0.175  0.593  1.0
[/CIF]
.