The material described by Ca2CoWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 11-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(1) atoms. W(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one W(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one W(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent Ca(1), one W(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to four equivalent Ca(1), one W(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to four equivalent Ca(1), one W(1), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CoWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.634
_cell_length_c   5.570
_cell_angle_alpha   60.451
_cell_angle_beta   60.451
_cell_angle_gamma   90.143
_symmetry_Int_Tables_number   1
_cell_volume   126.539
_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  0.219  0.715  0.528  1.0
  Ca  Ca1  1  0.715  0.219  0.528  1.0
  Co  Co2  1  0.518  0.518  0.980  1.0
  W  W3  1  0.021  0.021  0.976  1.0
  O  O4  1  0.794  0.281  0.969  1.0
  O  O5  1  0.281  0.794  0.969  1.0
  O  O6  1  0.786  0.786  0.458  1.0
  O  O7  1  0.796  0.796  0.944  1.0
  O  O8  1  0.274  0.274  0.965  1.0
  O  O9  1  0.281  0.281  0.485  1.0
[/CIF]
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The material described by Ca2CoWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 11-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(1) atoms. W(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one W(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one W(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent Ca(1), one W(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to four equivalent Ca(1), one W(1), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to four equivalent Ca(1), one W(1), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CoWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.634
_cell_length_c   5.570
_cell_angle_alpha   60.451
_cell_angle_beta   60.451
_cell_angle_gamma   90.143
_symmetry_Int_Tables_number   1
_cell_volume   126.539
_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  0.219  0.715  0.528  1.0
  Ca  Ca1  1  0.715  0.219  0.528  1.0
  Co  Co2  1  0.518  0.518  0.980  1.0
  W  W3  1  0.021  0.021  0.976  1.0
  O  O4  1  0.794  0.281  0.969  1.0
  O  O5  1  0.281  0.794  0.969  1.0
  O  O6  1  0.786  0.786  0.458  1.0
  O  O7  1  0.796  0.796  0.944  1.0
  O  O8  1  0.274  0.274  0.965  1.0
  O  O9  1  0.281  0.281  0.485  1.0
[/CIF]
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