The compound described by Ca2CrWO6 is Orthorhombic Perovskite-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 5-coordinate geometry to one O(1), 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. Cr(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 CrO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one W(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Ca2CrWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   5.515
_cell_length_c   5.533
_cell_angle_alpha   91.365
_cell_angle_beta   118.898
_cell_angle_gamma   119.273
_symmetry_Int_Tables_number   1
_cell_volume   120.737
_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  0.478  0.230  0.742  1.0
  Ca  Ca1  1  0.513  0.767  0.241  1.0
  Cr  Cr2  1  0.985  0.503  0.484  1.0
  W  W3  1  0.985  0.003  0.984  1.0
  O  O4  1  0.065  0.344  0.214  1.0
  O  O5  1  0.885  0.662  0.736  1.0
  O  O6  1  0.012  0.819  0.301  1.0
  O  O7  1  0.487  0.221  0.173  1.0
  O  O8  1  0.480  0.789  0.798  1.0
  O  O9  1  0.959  0.190  0.667  1.0
[/CIF]
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The compound described by Ca2CrWO6 is Orthorhombic Perovskite-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 5-coordinate geometry to one O(1), 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 Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. Cr(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 CrO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one W(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one W(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Ca2CrWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   5.515
_cell_length_c   5.533
_cell_angle_alpha   91.365
_cell_angle_beta   118.898
_cell_angle_gamma   119.273
_symmetry_Int_Tables_number   1
_cell_volume   120.737
_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  0.478  0.230  0.742  1.0
  Ca  Ca1  1  0.513  0.767  0.241  1.0
  Cr  Cr2  1  0.985  0.503  0.484  1.0
  W  W3  1  0.985  0.003  0.984  1.0
  O  O4  1  0.065  0.344  0.214  1.0
  O  O5  1  0.885  0.662  0.736  1.0
  O  O6  1  0.012  0.819  0.301  1.0
  O  O7  1  0.487  0.221  0.173  1.0
  O  O8  1  0.480  0.789  0.798  1.0
  O  O9  1  0.959  0.190  0.667  1.0
[/CIF]
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