The material described by NaBaLaWO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share faces with four equivalent La(1)O6 octahedra and faces with four equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-24°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent La(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-24°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), one Ba(1), one La(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Ba(1), one Ba(2), one La(1), and one W(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one La(1), and one W(1) atom. is represented by the CIF file [CIF]
data_BaNaLaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.528
_cell_length_b   8.568
_cell_length_c   8.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   623.915
_cell_formula_units_Z   4
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  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.500  0.000  1.0
  Na  Na4  1  0.000  0.500  0.500  1.0
  Na  Na5  1  0.500  0.500  0.000  1.0
  Na  Na6  1  0.500  0.000  0.000  1.0
  Na  Na7  1  0.000  0.000  0.500  1.0
  La  La8  1  0.750  0.750  0.750  1.0
  La  La9  1  0.250  0.250  0.750  1.0
  La  La10  1  0.250  0.750  0.250  1.0
  La  La11  1  0.750  0.250  0.250  1.0
  W  W12  1  0.250  0.250  0.250  1.0
  W  W13  1  0.750  0.750  0.250  1.0
  W  W14  1  0.750  0.250  0.750  1.0
  W  W15  1  0.250  0.750  0.750  1.0
  O  O16  1  0.026  0.205  0.275  1.0
  O  O17  1  0.974  0.795  0.275  1.0
  O  O18  1  0.974  0.205  0.725  1.0
  O  O19  1  0.026  0.795  0.725  1.0
  O  O20  1  0.290  0.027  0.219  1.0
  O  O21  1  0.290  0.973  0.781  1.0
  O  O22  1  0.710  0.973  0.219  1.0
  O  O23  1  0.710  0.027  0.781  1.0
  O  O24  1  0.213  0.272  0.024  1.0
  O  O25  1  0.787  0.272  0.976  1.0
  O  O26  1  0.213  0.728  0.976  1.0
  O  O27  1  0.787  0.728  0.024  1.0
  O  O28  1  0.474  0.295  0.225  1.0
  O  O29  1  0.526  0.705  0.225  1.0
  O  O30  1  0.526  0.295  0.775  1.0
  O  O31  1  0.474  0.705  0.775  1.0
  O  O32  1  0.210  0.473  0.281  1.0
  O  O33  1  0.210  0.527  0.719  1.0
  O  O34  1  0.790  0.527  0.281  1.0
  O  O35  1  0.790  0.473  0.719  1.0
  O  O36  1  0.287  0.228  0.476  1.0
  O  O37  1  0.713  0.228  0.524  1.0
  O  O38  1  0.287  0.772  0.524  1.0
  O  O39  1  0.713  0.772  0.476  1.0
[/CIF]
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The material described by NaBaLaWO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share faces with four equivalent La(1)O6 octahedra and faces with four equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-24°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent La(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 20-24°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), one Ba(1), one La(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Ba(1), one Ba(2), one La(1), and one W(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one La(1), and one W(1) atom. is represented by the CIF file [CIF]
data_BaNaLaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.528
_cell_length_b   8.568
_cell_length_c   8.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   623.915
_cell_formula_units_Z   4
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  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.500  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.500  0.000  1.0
  Na  Na4  1  0.000  0.500  0.500  1.0
  Na  Na5  1  0.500  0.500  0.000  1.0
  Na  Na6  1  0.500  0.000  0.000  1.0
  Na  Na7  1  0.000  0.000  0.500  1.0
  La  La8  1  0.750  0.750  0.750  1.0
  La  La9  1  0.250  0.250  0.750  1.0
  La  La10  1  0.250  0.750  0.250  1.0
  La  La11  1  0.750  0.250  0.250  1.0
  W  W12  1  0.250  0.250  0.250  1.0
  W  W13  1  0.750  0.750  0.250  1.0
  W  W14  1  0.750  0.250  0.750  1.0
  W  W15  1  0.250  0.750  0.750  1.0
  O  O16  1  0.026  0.205  0.275  1.0
  O  O17  1  0.974  0.795  0.275  1.0
  O  O18  1  0.974  0.205  0.725  1.0
  O  O19  1  0.026  0.795  0.725  1.0
  O  O20  1  0.290  0.027  0.219  1.0
  O  O21  1  0.290  0.973  0.781  1.0
  O  O22  1  0.710  0.973  0.219  1.0
  O  O23  1  0.710  0.027  0.781  1.0
  O  O24  1  0.213  0.272  0.024  1.0
  O  O25  1  0.787  0.272  0.976  1.0
  O  O26  1  0.213  0.728  0.976  1.0
  O  O27  1  0.787  0.728  0.024  1.0
  O  O28  1  0.474  0.295  0.225  1.0
  O  O29  1  0.526  0.705  0.225  1.0
  O  O30  1  0.526  0.295  0.775  1.0
  O  O31  1  0.474  0.705  0.775  1.0
  O  O32  1  0.210  0.473  0.281  1.0
  O  O33  1  0.210  0.527  0.719  1.0
  O  O34  1  0.790  0.527  0.281  1.0
  O  O35  1  0.790  0.473  0.719  1.0
  O  O36  1  0.287  0.228  0.476  1.0
  O  O37  1  0.713  0.228  0.524  1.0
  O  O38  1  0.287  0.772  0.524  1.0
  O  O39  1  0.713  0.772  0.476  1.0
[/CIF]
.