The material described by Ca2WSnO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share corners with six equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. Sn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SnO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. is represented by the CIF card [CIF]
data_Ca2SnWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.700
_cell_length_b   5.705
_cell_length_c   8.126
_cell_angle_alpha   90.799
_cell_angle_beta   135.153
_cell_angle_gamma   119.465
_symmetry_Int_Tables_number   1
_cell_volume   130.917
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.010  0.531  0.234  1.0
  Ca  Ca1  1  0.011  0.537  0.733  1.0
  Sn  Sn2  1  0.008  0.990  0.501  1.0
  W  W3  1  0.008  0.988  0.002  1.0
  O  O4  1  0.810  0.867  0.159  1.0
  O  O5  1  0.206  0.060  0.848  1.0
  O  O6  1  0.428  0.480  0.272  1.0
  O  O7  1  0.409  0.881  0.662  1.0
  O  O8  1  0.575  0.057  0.346  1.0
  O  O9  1  0.620  0.489  0.767  1.0
[/CIF]
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The material described by Ca2WSnO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share corners with six equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. Sn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SnO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one W(1), and one Sn(1) atom to form a mixture of distorted edge and corner-sharing OCa2SnW tetrahedra. is represented by the CIF card [CIF]
data_Ca2SnWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.700
_cell_length_b   5.705
_cell_length_c   8.126
_cell_angle_alpha   90.799
_cell_angle_beta   135.153
_cell_angle_gamma   119.465
_symmetry_Int_Tables_number   1
_cell_volume   130.917
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.010  0.531  0.234  1.0
  Ca  Ca1  1  0.011  0.537  0.733  1.0
  Sn  Sn2  1  0.008  0.990  0.501  1.0
  W  W3  1  0.008  0.988  0.002  1.0
  O  O4  1  0.810  0.867  0.159  1.0
  O  O5  1  0.206  0.060  0.848  1.0
  O  O6  1  0.428  0.480  0.272  1.0
  O  O7  1  0.409  0.881  0.662  1.0
  O  O8  1  0.575  0.057  0.346  1.0
  O  O9  1  0.620  0.489  0.767  1.0
[/CIF]
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