The crystal structure described by Ca2NiWO6 is Corundum-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  an edgeedge with one Ca(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 40-64°. 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 four equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with eight equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and faces with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one W(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OCa2NiW trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one W(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one W(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.260
_cell_length_b   5.595
_cell_length_c   9.813
_cell_angle_alpha   90.000
_cell_angle_beta   89.707
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.765
_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  0.501  0.500  0.682  1.0
  Ca  Ca1  1  0.001  1.000  0.182  1.0
  Ca  Ca2  1  0.499  0.500  0.318  1.0
  Ca  Ca3  1  0.999  0.000  0.818  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  W  W6  1  0.000  0.500  0.000  1.0
  W  W7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.296  0.712  0.501  1.0
  O  O9  1  0.234  0.634  0.862  1.0
  O  O10  1  0.768  0.369  0.861  1.0
  O  O11  1  0.734  0.866  0.362  1.0
  O  O12  1  0.204  0.212  0.999  1.0
  O  O13  1  0.232  0.631  0.139  1.0
  O  O14  1  0.704  0.288  0.499  1.0
  O  O15  1  0.268  0.131  0.361  1.0
  O  O16  1  0.796  0.788  0.001  1.0
  O  O17  1  0.732  0.869  0.639  1.0
  O  O18  1  0.766  0.366  0.138  1.0
  O  O19  1  0.266  0.134  0.638  1.0
[/CIF]
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The crystal structure described by Ca2NiWO6 is Corundum-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  an edgeedge with one Ca(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 40-64°. 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 four equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and faces with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with eight equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and faces with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one W(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OCa2NiW trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one W(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one W(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.260
_cell_length_b   5.595
_cell_length_c   9.813
_cell_angle_alpha   90.000
_cell_angle_beta   89.707
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.765
_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  0.501  0.500  0.682  1.0
  Ca  Ca1  1  0.001  1.000  0.182  1.0
  Ca  Ca2  1  0.499  0.500  0.318  1.0
  Ca  Ca3  1  0.999  0.000  0.818  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  W  W6  1  0.000  0.500  0.000  1.0
  W  W7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.296  0.712  0.501  1.0
  O  O9  1  0.234  0.634  0.862  1.0
  O  O10  1  0.768  0.369  0.861  1.0
  O  O11  1  0.734  0.866  0.362  1.0
  O  O12  1  0.204  0.212  0.999  1.0
  O  O13  1  0.232  0.631  0.139  1.0
  O  O14  1  0.704  0.288  0.499  1.0
  O  O15  1  0.268  0.131  0.361  1.0
  O  O16  1  0.796  0.788  0.001  1.0
  O  O17  1  0.732  0.869  0.639  1.0
  O  O18  1  0.766  0.366  0.138  1.0
  O  O19  1  0.266  0.134  0.638  1.0
[/CIF]
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