The compound described by Ba3WO5Cl2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to four equivalent O(1), one Cl(1), and two equivalent Cl(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. W(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), two equivalent Ba(1), and one W(1) atom to form distorted OBa3W tetrahedra that share corners with four equivalent Cl(2)Ba6 octahedra, corners with four equivalent O(1)Ba3W tetrahedra, corners with four equivalent Cl(1)Ba4 tetrahedra,  an edgeedge with one Cl(2)Ba6 octahedra, and edges with four equivalent O(1)Ba3W tetrahedra. The corner-sharing octahedral tilt angles range from 19-93°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2) and one W(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent Cl(1)Ba4 tetrahedra, corners with sixteen equivalent O(1)Ba3W tetrahedra, and edges with four equivalent Cl(2)Ba6 octahedra. In the second Cl site, Cl(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted ClBa6 octahedra that share corners with two equivalent Cl(2)Ba6 octahedra, corners with sixteen equivalent O(1)Ba3W tetrahedra, edges with two equivalent Cl(2)Ba6 octahedra, edges with four equivalent O(1)Ba3W tetrahedra, and edges with four equivalent Cl(1)Ba4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the CIF card [CIF]
data_Ba3WCl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.613
_cell_length_b   7.613
_cell_length_c   11.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.255
_symmetry_Int_Tables_number   1
_cell_volume   486.333
_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  0.346  0.654  0.956  1.0
  Ba  Ba1  1  0.654  0.346  0.456  1.0
  Ba  Ba2  1  0.346  0.654  0.544  1.0
  Ba  Ba3  1  0.091  0.909  0.750  1.0
  Ba  Ba4  1  0.654  0.346  0.044  1.0
  Ba  Ba5  1  0.909  0.091  0.250  1.0
  W  W6  1  0.246  0.754  0.250  1.0
  W  W7  1  0.754  0.246  0.750  1.0
  Cl  Cl8  1  0.504  0.496  0.750  1.0
  Cl  Cl9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.000  0.000  0.500  1.0
  Cl  Cl11  1  0.496  0.504  0.250  1.0
  O  O12  1  0.505  0.943  0.136  1.0
  O  O13  1  0.881  0.119  0.750  1.0
  O  O14  1  0.943  0.505  0.636  1.0
  O  O15  1  0.495  0.057  0.864  1.0
  O  O16  1  0.119  0.881  0.250  1.0
  O  O17  1  0.495  0.057  0.636  1.0
  O  O18  1  0.943  0.505  0.864  1.0
  O  O19  1  0.057  0.495  0.136  1.0
  O  O20  1  0.505  0.943  0.364  1.0
  O  O21  1  0.057  0.495  0.364  1.0
[/CIF]
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The compound described by Ba3WO5Cl2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to four equivalent O(1), one Cl(1), and two equivalent Cl(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. W(1) is bonded in a distorted trigonal bipyramidal geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), two equivalent Ba(1), and one W(1) atom to form distorted OBa3W tetrahedra that share corners with four equivalent Cl(2)Ba6 octahedra, corners with four equivalent O(1)Ba3W tetrahedra, corners with four equivalent Cl(1)Ba4 tetrahedra,  an edgeedge with one Cl(2)Ba6 octahedra, and edges with four equivalent O(1)Ba3W tetrahedra. The corner-sharing octahedral tilt angles range from 19-93°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2) and one W(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent Cl(1)Ba4 tetrahedra, corners with sixteen equivalent O(1)Ba3W tetrahedra, and edges with four equivalent Cl(2)Ba6 octahedra. In the second Cl site, Cl(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted ClBa6 octahedra that share corners with two equivalent Cl(2)Ba6 octahedra, corners with sixteen equivalent O(1)Ba3W tetrahedra, edges with two equivalent Cl(2)Ba6 octahedra, edges with four equivalent O(1)Ba3W tetrahedra, and edges with four equivalent Cl(1)Ba4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. is represented by the CIF card [CIF]
data_Ba3WCl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.613
_cell_length_b   7.613
_cell_length_c   11.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.255
_symmetry_Int_Tables_number   1
_cell_volume   486.333
_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  0.346  0.654  0.956  1.0
  Ba  Ba1  1  0.654  0.346  0.456  1.0
  Ba  Ba2  1  0.346  0.654  0.544  1.0
  Ba  Ba3  1  0.091  0.909  0.750  1.0
  Ba  Ba4  1  0.654  0.346  0.044  1.0
  Ba  Ba5  1  0.909  0.091  0.250  1.0
  W  W6  1  0.246  0.754  0.250  1.0
  W  W7  1  0.754  0.246  0.750  1.0
  Cl  Cl8  1  0.504  0.496  0.750  1.0
  Cl  Cl9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.000  0.000  0.500  1.0
  Cl  Cl11  1  0.496  0.504  0.250  1.0
  O  O12  1  0.505  0.943  0.136  1.0
  O  O13  1  0.881  0.119  0.750  1.0
  O  O14  1  0.943  0.505  0.636  1.0
  O  O15  1  0.495  0.057  0.864  1.0
  O  O16  1  0.119  0.881  0.250  1.0
  O  O17  1  0.495  0.057  0.636  1.0
  O  O18  1  0.943  0.505  0.864  1.0
  O  O19  1  0.057  0.495  0.136  1.0
  O  O20  1  0.505  0.943  0.364  1.0
  O  O21  1  0.057  0.495  0.364  1.0
[/CIF]
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