The crystal structure described by CaV4(NiO6)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one V(4)O5 trigonal bipyramid, and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-41°. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one V(2)O5 trigonal bipyramid, and corners with two equivalent V(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(2), one O(7), and one O(9) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-42°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and corners with two equivalent V(4)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one Ni(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(3), one Ni(1), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(4), one Ni(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_CaV4(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.268
_cell_length_b   7.263
_cell_length_c   5.583
_cell_angle_alpha   79.811
_cell_angle_beta   100.195
_cell_angle_gamma   99.846
_symmetry_Int_Tables_number   1
_cell_volume   282.506
_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  0.548  0.548  0.251  1.0
  V  V1  1  0.184  0.649  0.659  1.0
  V  V2  1  0.373  0.885  0.124  1.0
  V  V3  1  0.649  0.184  0.841  1.0
  V  V4  1  0.885  0.373  0.375  1.0
  Ni  Ni5  1  0.075  0.075  0.750  1.0
  Ni  Ni6  1  0.915  0.915  0.250  1.0
  O  O7  1  0.042  0.823  0.619  1.0
  O  O8  1  0.068  0.415  0.687  1.0
  O  O9  1  0.164  0.984  0.111  1.0
  O  O10  1  0.322  0.680  0.425  1.0
  O  O11  1  0.415  0.068  0.813  1.0
  O  O12  1  0.332  0.670  0.945  1.0
  O  O13  1  0.680  0.322  0.074  1.0
  O  O14  1  0.616  0.886  0.244  1.0
  O  O15  1  0.670  0.331  0.555  1.0
  O  O16  1  0.823  0.041  0.881  1.0
  O  O17  1  0.885  0.616  0.257  1.0
  O  O18  1  0.984  0.164  0.389  1.0
[/CIF]
.
The crystal structure described by CaV4(NiO6)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one V(4)O5 trigonal bipyramid, and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-41°. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one V(2)O5 trigonal bipyramid, and corners with two equivalent V(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(2), one O(7), and one O(9) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-42°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and corners with two equivalent V(4)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one Ni(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(3), one Ni(1), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(4), one Ni(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_CaV4(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.268
_cell_length_b   7.263
_cell_length_c   5.583
_cell_angle_alpha   79.811
_cell_angle_beta   100.195
_cell_angle_gamma   99.846
_symmetry_Int_Tables_number   1
_cell_volume   282.506
_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  0.548  0.548  0.251  1.0
  V  V1  1  0.184  0.649  0.659  1.0
  V  V2  1  0.373  0.885  0.124  1.0
  V  V3  1  0.649  0.184  0.841  1.0
  V  V4  1  0.885  0.373  0.375  1.0
  Ni  Ni5  1  0.075  0.075  0.750  1.0
  Ni  Ni6  1  0.915  0.915  0.250  1.0
  O  O7  1  0.042  0.823  0.619  1.0
  O  O8  1  0.068  0.415  0.687  1.0
  O  O9  1  0.164  0.984  0.111  1.0
  O  O10  1  0.322  0.680  0.425  1.0
  O  O11  1  0.415  0.068  0.813  1.0
  O  O12  1  0.332  0.670  0.945  1.0
  O  O13  1  0.680  0.322  0.074  1.0
  O  O14  1  0.616  0.886  0.244  1.0
  O  O15  1  0.670  0.331  0.555  1.0
  O  O16  1  0.823  0.041  0.881  1.0
  O  O17  1  0.885  0.616  0.257  1.0
  O  O18  1  0.984  0.164  0.389  1.0
[/CIF]
.