The material described by Sr2ZnWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(4), one O(5), one O(7), two equivalent O(11), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(9) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(12), one O(2), one O(6), one O(7), one O(9), two equivalent O(1), and two equivalent O(8) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form WO6 octahedra that share corners with two equivalent Zn(2)O6 octahedra and corners with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. In the second W site, W(2) is bonded to one O(10), one O(11), one O(12), one O(6), one O(8), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra and corners with four equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form ZnO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. In the second Zn site, Zn(2) is bonded to one O(10), one O(11), one O(5), one O(7), one O(8), and one O(9) atom to form ZnO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(4), one W(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(4), two equivalent Sr(3), one W(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one W(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one W(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), one W(1), and one Zn(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one W(2), and one Zn(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one W(1), and one Zn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(4), one W(2), and one Zn(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(4), two equivalent Sr(3), one W(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one W(2), and one Zn(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one W(2), and one Zn(2) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one W(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2ZnWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.704
_cell_length_b   5.705
_cell_length_c   8.058
_cell_angle_alpha   90.045
_cell_angle_beta   89.953
_cell_angle_gamma   90.061
_symmetry_Int_Tables_number   1
_cell_volume   262.171
_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
  O  O0  1  0.208  0.769  0.967  1.0
  O  O1  1  0.792  0.231  0.033  1.0
  O  O2  1  0.731  0.710  0.029  1.0
  O  O3  1  0.269  0.290  0.971  1.0
  O  O4  1  0.941  0.487  0.761  1.0
  O  O5  1  0.059  0.513  0.239  1.0
  O  O6  1  0.560  0.993  0.739  1.0
  O  O7  1  0.440  0.007  0.261  1.0
  O  O8  1  0.236  0.786  0.532  1.0
  O  O9  1  0.764  0.214  0.468  1.0
  O  O10  1  0.713  0.733  0.469  1.0
  O  O11  1  0.287  0.267  0.531  1.0
  Sr  Sr12  1  0.004  0.023  0.749  1.0
  Sr  Sr13  1  0.996  0.977  0.251  1.0
  Sr  Sr14  1  0.496  0.522  0.750  1.0
  Sr  Sr15  1  0.504  0.478  0.250  1.0
  W  W16  1  0.000  0.500  0.000  1.0
  W  W17  1  0.500  0.000  0.500  1.0
  Zn  Zn18  1  0.500  0.000  1.000  1.0
  Zn  Zn19  1  1.000  0.500  0.500  1.0
[/CIF]
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The material described by Sr2ZnWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(4), one O(5), one O(7), two equivalent O(11), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(9) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(12), one O(2), one O(6), one O(7), one O(9), two equivalent O(1), and two equivalent O(8) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form WO6 octahedra that share corners with two equivalent Zn(2)O6 octahedra and corners with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. In the second W site, W(2) is bonded to one O(10), one O(11), one O(12), one O(6), one O(8), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra and corners with four equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form ZnO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. In the second Zn site, Zn(2) is bonded to one O(10), one O(11), one O(5), one O(7), one O(8), and one O(9) atom to form ZnO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(4), one W(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(4), two equivalent Sr(3), one W(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one W(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one W(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), one W(1), and one Zn(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one W(2), and one Zn(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one W(1), and one Zn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(4), one W(2), and one Zn(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(4), two equivalent Sr(3), one W(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one W(2), and one Zn(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(3), two equivalent Sr(1), one W(2), and one Zn(2) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one W(2), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2ZnWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.704
_cell_length_b   5.705
_cell_length_c   8.058
_cell_angle_alpha   90.045
_cell_angle_beta   89.953
_cell_angle_gamma   90.061
_symmetry_Int_Tables_number   1
_cell_volume   262.171
_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
  O  O0  1  0.208  0.769  0.967  1.0
  O  O1  1  0.792  0.231  0.033  1.0
  O  O2  1  0.731  0.710  0.029  1.0
  O  O3  1  0.269  0.290  0.971  1.0
  O  O4  1  0.941  0.487  0.761  1.0
  O  O5  1  0.059  0.513  0.239  1.0
  O  O6  1  0.560  0.993  0.739  1.0
  O  O7  1  0.440  0.007  0.261  1.0
  O  O8  1  0.236  0.786  0.532  1.0
  O  O9  1  0.764  0.214  0.468  1.0
  O  O10  1  0.713  0.733  0.469  1.0
  O  O11  1  0.287  0.267  0.531  1.0
  Sr  Sr12  1  0.004  0.023  0.749  1.0
  Sr  Sr13  1  0.996  0.977  0.251  1.0
  Sr  Sr14  1  0.496  0.522  0.750  1.0
  Sr  Sr15  1  0.504  0.478  0.250  1.0
  W  W16  1  0.000  0.500  0.000  1.0
  W  W17  1  0.500  0.000  0.500  1.0
  Zn  Zn18  1  0.500  0.000  1.000  1.0
  Zn  Zn19  1  1.000  0.500  0.500  1.0
[/CIF]
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