The compound described by CaLa4WNi3O12 crystallizes in the monoclinic P2/m space group. Ca(1) is bonded in a square co-planar geometry to two equivalent La(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one Ca(1), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. W(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), one W(1), and one Ni(2) atom. In the third O site, O(3) is bonded to one Ca(1), two equivalent La(2), one Ni(2), and one Ni(3) atom to form a mixture of edge, face, and corner-sharing OCaLa2Ni2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent La(1), one W(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), two equivalent La(2), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge, face, and corner-sharing OCaLa2Ni2 trigonal bipyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent La(1), one W(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_CaLa4Ni3WO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.557
_cell_length_b   9.145
_cell_length_c   5.761
_cell_angle_alpha   90.000
_cell_angle_beta   89.766
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.772
_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  0.500  0.500  0.000  1.0
  La  La1  1  0.500  0.177  0.000  1.0
  La  La2  1  0.000  0.690  0.500  1.0
  La  La3  1  0.500  0.823  0.000  1.0
  La  La4  1  0.000  0.310  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  W  W8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.000  0.253  0.000  1.0
  O  O10  1  0.500  0.769  0.500  1.0
  O  O11  1  0.229  0.500  0.277  1.0
  O  O12  1  0.720  0.000  0.789  1.0
  O  O13  1  0.230  0.500  0.724  1.0
  O  O14  1  0.735  0.000  0.235  1.0
  O  O15  1  0.000  0.747  0.000  1.0
  O  O16  1  0.500  0.231  0.500  1.0
  O  O17  1  0.771  0.500  0.723  1.0
  O  O18  1  0.280  0.000  0.211  1.0
  O  O19  1  0.770  0.500  0.276  1.0
  O  O20  1  0.265  0.000  0.765  1.0
[/CIF]
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The compound described by CaLa4WNi3O12 crystallizes in the monoclinic P2/m space group. Ca(1) is bonded in a square co-planar geometry to two equivalent La(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one Ca(1), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. W(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), one Ni(1), and one Ni(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), one W(1), and one Ni(2) atom. In the third O site, O(3) is bonded to one Ca(1), two equivalent La(2), one Ni(2), and one Ni(3) atom to form a mixture of edge, face, and corner-sharing OCaLa2Ni2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent La(1), one W(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), two equivalent La(2), one Ni(2), and one Ni(3) atom to form a mixture of distorted edge, face, and corner-sharing OCaLa2Ni2 trigonal bipyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent La(1), one W(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_CaLa4Ni3WO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.557
_cell_length_b   9.145
_cell_length_c   5.761
_cell_angle_alpha   90.000
_cell_angle_beta   89.766
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.772
_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  0.500  0.500  0.000  1.0
  La  La1  1  0.500  0.177  0.000  1.0
  La  La2  1  0.000  0.690  0.500  1.0
  La  La3  1  0.500  0.823  0.000  1.0
  La  La4  1  0.000  0.310  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  W  W8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.000  0.253  0.000  1.0
  O  O10  1  0.500  0.769  0.500  1.0
  O  O11  1  0.229  0.500  0.277  1.0
  O  O12  1  0.720  0.000  0.789  1.0
  O  O13  1  0.230  0.500  0.724  1.0
  O  O14  1  0.735  0.000  0.235  1.0
  O  O15  1  0.000  0.747  0.000  1.0
  O  O16  1  0.500  0.231  0.500  1.0
  O  O17  1  0.771  0.500  0.723  1.0
  O  O18  1  0.280  0.000  0.211  1.0
  O  O19  1  0.770  0.500  0.276  1.0
  O  O20  1  0.265  0.000  0.765  1.0
[/CIF]
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