The material described by KSrCeWO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second K site, K(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Ce(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CeO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with two equivalent K(2)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-20°. 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 Ce(1)O6 octahedra, faces with two equivalent K(2)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-20°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Sr(2), one Ce(1), and one W(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Ce(1), and one W(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Ce(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KSrCeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.421
_cell_length_b   8.470
_cell_length_c   8.480
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   604.876
_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
  K  K0  1  0.000  0.500  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  K  K2  1  0.500  0.000  0.000  1.0
  K  K3  1  0.000  0.000  0.500  1.0
  Sr  Sr4  1  0.500  0.000  0.500  1.0
  Sr  Sr5  1  0.000  0.500  0.000  1.0
  Sr  Sr6  1  0.000  0.000  0.000  1.0
  Sr  Sr7  1  0.500  0.500  0.500  1.0
  Ce  Ce8  1  0.750  0.750  0.750  1.0
  Ce  Ce9  1  0.250  0.250  0.750  1.0
  Ce  Ce10  1  0.250  0.750  0.250  1.0
  Ce  Ce11  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  0.020  0.225  0.267  1.0
  O  O17  1  0.980  0.775  0.267  1.0
  O  O18  1  0.980  0.225  0.733  1.0
  O  O19  1  0.020  0.775  0.733  1.0
  O  O20  1  0.269  0.010  0.231  1.0
  O  O21  1  0.269  0.990  0.769  1.0
  O  O22  1  0.731  0.990  0.231  1.0
  O  O23  1  0.731  0.010  0.769  1.0
  O  O24  1  0.210  0.268  0.011  1.0
  O  O25  1  0.790  0.268  0.989  1.0
  O  O26  1  0.210  0.732  0.989  1.0
  O  O27  1  0.790  0.732  0.011  1.0
  O  O28  1  0.480  0.275  0.233  1.0
  O  O29  1  0.520  0.725  0.233  1.0
  O  O30  1  0.520  0.275  0.767  1.0
  O  O31  1  0.480  0.725  0.767  1.0
  O  O32  1  0.231  0.490  0.269  1.0
  O  O33  1  0.231  0.510  0.731  1.0
  O  O34  1  0.769  0.510  0.269  1.0
  O  O35  1  0.769  0.490  0.731  1.0
  O  O36  1  0.290  0.232  0.489  1.0
  O  O37  1  0.710  0.232  0.511  1.0
  O  O38  1  0.290  0.768  0.511  1.0
  O  O39  1  0.710  0.768  0.489  1.0
[/CIF]
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The material described by KSrCeWO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second K site, K(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent W(1)O6 octahedra. Ce(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CeO6 octahedra that share corners with six equivalent W(1)O6 octahedra, faces with two equivalent K(2)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-20°. 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 Ce(1)O6 octahedra, faces with two equivalent K(2)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-20°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Sr(2), one Ce(1), and one W(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Ce(1), and one W(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Sr(1), one Sr(2), one Ce(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KSrCeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.421
_cell_length_b   8.470
_cell_length_c   8.480
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   604.876
_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
  K  K0  1  0.000  0.500  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  K  K2  1  0.500  0.000  0.000  1.0
  K  K3  1  0.000  0.000  0.500  1.0
  Sr  Sr4  1  0.500  0.000  0.500  1.0
  Sr  Sr5  1  0.000  0.500  0.000  1.0
  Sr  Sr6  1  0.000  0.000  0.000  1.0
  Sr  Sr7  1  0.500  0.500  0.500  1.0
  Ce  Ce8  1  0.750  0.750  0.750  1.0
  Ce  Ce9  1  0.250  0.250  0.750  1.0
  Ce  Ce10  1  0.250  0.750  0.250  1.0
  Ce  Ce11  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  0.020  0.225  0.267  1.0
  O  O17  1  0.980  0.775  0.267  1.0
  O  O18  1  0.980  0.225  0.733  1.0
  O  O19  1  0.020  0.775  0.733  1.0
  O  O20  1  0.269  0.010  0.231  1.0
  O  O21  1  0.269  0.990  0.769  1.0
  O  O22  1  0.731  0.990  0.231  1.0
  O  O23  1  0.731  0.010  0.769  1.0
  O  O24  1  0.210  0.268  0.011  1.0
  O  O25  1  0.790  0.268  0.989  1.0
  O  O26  1  0.210  0.732  0.989  1.0
  O  O27  1  0.790  0.732  0.011  1.0
  O  O28  1  0.480  0.275  0.233  1.0
  O  O29  1  0.520  0.725  0.233  1.0
  O  O30  1  0.520  0.275  0.767  1.0
  O  O31  1  0.480  0.725  0.767  1.0
  O  O32  1  0.231  0.490  0.269  1.0
  O  O33  1  0.231  0.510  0.731  1.0
  O  O34  1  0.769  0.510  0.269  1.0
  O  O35  1  0.769  0.490  0.731  1.0
  O  O36  1  0.290  0.232  0.489  1.0
  O  O37  1  0.710  0.232  0.511  1.0
  O  O38  1  0.290  0.768  0.511  1.0
  O  O39  1  0.710  0.768  0.489  1.0
[/CIF]
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