The material described by Ca2NiWO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. 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 six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. 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 six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are three 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 Ni(1) atom. In the second O site, O(2) is bonded to three equivalent Ca(1), one W(1), and one Ni(1) atom to form distorted OCa3NiW trigonal bipyramids that share corners with four equivalent O(3)Ca2NiW tetrahedra, corners with six equivalent O(2)Ca3NiW trigonal bipyramids, edges with three equivalent O(3)Ca2NiW tetrahedra, and  an edgeedge with one O(2)Ca3NiW trigonal bipyramid. In the third O site, O(3) is bonded to two equivalent Ca(1), one W(1), and one Ni(1) atom to form distorted OCa2NiW tetrahedra that share corners with four equivalent O(3)Ca2NiW tetrahedra, corners with four equivalent O(2)Ca3NiW trigonal bipyramids, and edges with three equivalent O(2)Ca3NiW trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca2NiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.645
_cell_length_c   7.789
_cell_angle_alpha   89.999
_cell_angle_beta   90.532
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   239.831
_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  0.985  0.055  0.253  1.0
  Ca  Ca1  1  0.515  0.555  0.247  1.0
  Ca  Ca2  1  0.015  0.945  0.747  1.0
  Ca  Ca3  1  0.485  0.445  0.753  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  W  W6  1  0.000  0.500  0.000  1.0
  W  W7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.690  0.285  0.447  1.0
  O  O9  1  0.810  0.784  0.053  1.0
  O  O10  1  0.310  0.715  0.553  1.0
  O  O11  1  0.190  0.216  0.947  1.0
  O  O12  1  0.211  0.194  0.545  1.0
  O  O13  1  0.289  0.694  0.955  1.0
  O  O14  1  0.789  0.806  0.455  1.0
  O  O15  1  0.711  0.306  0.045  1.0
  O  O16  1  0.096  0.468  0.241  1.0
  O  O17  1  0.405  0.968  0.259  1.0
  O  O18  1  0.595  0.032  0.741  1.0
  O  O19  1  0.904  0.532  0.759  1.0
[/CIF]
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The material described by Ca2NiWO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. 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 six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. 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 six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are three 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 Ni(1) atom. In the second O site, O(2) is bonded to three equivalent Ca(1), one W(1), and one Ni(1) atom to form distorted OCa3NiW trigonal bipyramids that share corners with four equivalent O(3)Ca2NiW tetrahedra, corners with six equivalent O(2)Ca3NiW trigonal bipyramids, edges with three equivalent O(3)Ca2NiW tetrahedra, and  an edgeedge with one O(2)Ca3NiW trigonal bipyramid. In the third O site, O(3) is bonded to two equivalent Ca(1), one W(1), and one Ni(1) atom to form distorted OCa2NiW tetrahedra that share corners with four equivalent O(3)Ca2NiW tetrahedra, corners with four equivalent O(2)Ca3NiW trigonal bipyramids, and edges with three equivalent O(2)Ca3NiW trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca2NiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.645
_cell_length_c   7.789
_cell_angle_alpha   89.999
_cell_angle_beta   90.532
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   239.831
_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  0.985  0.055  0.253  1.0
  Ca  Ca1  1  0.515  0.555  0.247  1.0
  Ca  Ca2  1  0.015  0.945  0.747  1.0
  Ca  Ca3  1  0.485  0.445  0.753  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  W  W6  1  0.000  0.500  0.000  1.0
  W  W7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.690  0.285  0.447  1.0
  O  O9  1  0.810  0.784  0.053  1.0
  O  O10  1  0.310  0.715  0.553  1.0
  O  O11  1  0.190  0.216  0.947  1.0
  O  O12  1  0.211  0.194  0.545  1.0
  O  O13  1  0.289  0.694  0.955  1.0
  O  O14  1  0.789  0.806  0.455  1.0
  O  O15  1  0.711  0.306  0.045  1.0
  O  O16  1  0.096  0.468  0.241  1.0
  O  O17  1  0.405  0.968  0.259  1.0
  O  O18  1  0.595  0.032  0.741  1.0
  O  O19  1  0.904  0.532  0.759  1.0
[/CIF]
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