The material structure described by Ca2CoWO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form WO6 octahedra that share corners with three equivalent Co(1)O6 octahedra and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second W site, W(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form WO6 octahedra that share corners with three equivalent Co(1)O6 octahedra and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent W(1)O6 octahedra and corners with three equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second Co site, Co(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share corners with three equivalent W(1)O6 octahedra and corners with three equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one W(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one W(2), and one Co(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one W(2), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one W(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(2), and one Co(2) atom. In the seventh O site, O(7) is bonded to one Ca(2), one Ca(3), one W(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OCa2CoW tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one W(2), and one Co(1) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(3), one W(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OCa2CoW tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one W(2), and one Co(1) atom. In the eleventh O site, O(11) is bonded to one Ca(2), one Ca(3), one W(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OCa2CoW tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(4), one W(2), and one Co(2) atom to form distorted corner-sharing OCa2CoW tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CoWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.560
_cell_length_b   5.574
_cell_length_c   5.598
_cell_angle_alpha   119.696
_cell_angle_beta   90.166
_cell_angle_gamma   119.881
_symmetry_Int_Tables_number   1
_cell_volume   123.259
_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  0.734  0.463  0.211  1.0
  Ca  Ca1  1  0.234  0.464  0.712  1.0
  Co  Co2  1  0.501  0.995  0.510  1.0
  O  O3  1  0.683  0.527  0.794  1.0
  O  O4  1  0.849  0.097  0.793  1.0
  O  O5  1  0.253  0.929  0.796  1.0
  O  O6  1  0.332  0.485  0.280  1.0
  O  O7  1  0.779  0.107  0.279  1.0
  O  O8  1  0.158  0.935  0.284  1.0
  W  W9  1  0.004  0.002  0.021  1.0
[/CIF]
.
The material structure described by Ca2CoWO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form WO6 octahedra that share corners with three equivalent Co(1)O6 octahedra and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second W site, W(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form WO6 octahedra that share corners with three equivalent Co(1)O6 octahedra and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent W(1)O6 octahedra and corners with three equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second Co site, Co(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share corners with three equivalent W(1)O6 octahedra and corners with three equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one W(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one W(2), and one Co(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one W(2), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one W(1), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(2), and one Co(2) atom. In the seventh O site, O(7) is bonded to one Ca(2), one Ca(3), one W(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OCa2CoW tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one W(2), and one Co(1) atom. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(3), one W(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OCa2CoW tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(4), one W(2), and one Co(1) atom. In the eleventh O site, O(11) is bonded to one Ca(2), one Ca(3), one W(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OCa2CoW tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(4), one W(2), and one Co(2) atom to form distorted corner-sharing OCa2CoW tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CoWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.560
_cell_length_b   5.574
_cell_length_c   5.598
_cell_angle_alpha   119.696
_cell_angle_beta   90.166
_cell_angle_gamma   119.881
_symmetry_Int_Tables_number   1
_cell_volume   123.259
_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  0.734  0.463  0.211  1.0
  Ca  Ca1  1  0.234  0.464  0.712  1.0
  Co  Co2  1  0.501  0.995  0.510  1.0
  O  O3  1  0.683  0.527  0.794  1.0
  O  O4  1  0.849  0.097  0.793  1.0
  O  O5  1  0.253  0.929  0.796  1.0
  O  O6  1  0.332  0.485  0.280  1.0
  O  O7  1  0.779  0.107  0.279  1.0
  O  O8  1  0.158  0.935  0.284  1.0
  W  W9  1  0.004  0.002  0.021  1.0
[/CIF]
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