The material described by CaWNiO6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pnn2 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CaO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-39°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra,  an edgeedge with one Ca(1)O6 octahedra, and faces with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one W(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one W(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one W(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_CaNiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.078
_cell_length_b   5.609
_cell_length_c   9.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.820
_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
  Ca  Ca0  1  0.000  0.000  0.324  1.0
  Ca  Ca1  1  0.500  0.500  0.824  1.0
  Ni  Ni2  1  0.000  0.000  0.992  1.0
  Ni  Ni3  1  0.500  0.500  0.492  1.0
  W  W4  1  0.500  0.000  0.010  1.0
  W  W5  1  0.000  0.500  0.510  1.0
  O  O6  1  0.752  0.240  0.484  1.0
  O  O7  1  0.745  0.153  0.880  1.0
  O  O8  1  0.255  0.847  0.880  1.0
  O  O9  1  0.245  0.347  0.380  1.0
  O  O10  1  0.748  0.740  0.984  1.0
  O  O11  1  0.767  0.112  0.134  1.0
  O  O12  1  0.248  0.760  0.484  1.0
  O  O13  1  0.755  0.653  0.380  1.0
  O  O14  1  0.252  0.260  0.984  1.0
  O  O15  1  0.267  0.388  0.634  1.0
  O  O16  1  0.233  0.888  0.134  1.0
  O  O17  1  0.733  0.612  0.634  1.0
[/CIF]
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The material described by CaWNiO6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pnn2 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CaO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-39°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra,  an edgeedge with one Ca(1)O6 octahedra, and faces with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one W(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one W(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one W(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_CaNiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.078
_cell_length_b   5.609
_cell_length_c   9.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.820
_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
  Ca  Ca0  1  0.000  0.000  0.324  1.0
  Ca  Ca1  1  0.500  0.500  0.824  1.0
  Ni  Ni2  1  0.000  0.000  0.992  1.0
  Ni  Ni3  1  0.500  0.500  0.492  1.0
  W  W4  1  0.500  0.000  0.010  1.0
  W  W5  1  0.000  0.500  0.510  1.0
  O  O6  1  0.752  0.240  0.484  1.0
  O  O7  1  0.745  0.153  0.880  1.0
  O  O8  1  0.255  0.847  0.880  1.0
  O  O9  1  0.245  0.347  0.380  1.0
  O  O10  1  0.748  0.740  0.984  1.0
  O  O11  1  0.767  0.112  0.134  1.0
  O  O12  1  0.248  0.760  0.484  1.0
  O  O13  1  0.755  0.653  0.380  1.0
  O  O14  1  0.252  0.260  0.984  1.0
  O  O15  1  0.267  0.388  0.634  1.0
  O  O16  1  0.233  0.888  0.134  1.0
  O  O17  1  0.733  0.612  0.634  1.0
[/CIF]
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