The compound described by Ba3V2Ni6(PO6)4 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(12), one O(13), one O(17), one O(20), one O(22), one O(4), one O(9), two equivalent O(3), and two equivalent O(5) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ba(1)O12 cuboctahedra, edges with two equivalent Ba(2)O12 cuboctahedra, edges with two equivalent Ba(3)O12 cuboctahedra,  an edgeedge with one P(1)O4 tetrahedra,  an edgeedge with one P(4)O4 tetrahedra, edges with two equivalent V(1)O4 tetrahedra, edges with two equivalent P(3)O4 tetrahedra,  a faceface with one Ni(3)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the second Ba site, Ba(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(21), one O(23), one O(5), one O(7), two equivalent O(1), and two equivalent O(6) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Ba(1)O12 cuboctahedra, edges with two equivalent Ba(2)O12 cuboctahedra, edges with two equivalent Ba(3)O12 cuboctahedra,  an edgeedge with one V(1)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, edges with two equivalent V(2)O4 tetrahedra, edges with two equivalent P(1)O4 tetrahedra,  a faceface with one Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third Ba site, Ba(3) is bonded to one O(11), one O(15), one O(16), one O(19), one O(24), one O(3), one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, edges with two equivalent Ba(1)O12 cuboctahedra, edges with two equivalent Ba(2)O12 cuboctahedra, edges with two equivalent Ba(3)O12 cuboctahedra,  an edgeedge with one V(2)O4 tetrahedra,  an edgeedge with one P(3)O4 tetrahedra, edges with two equivalent P(2)O4 tetrahedra, edges with two equivalent P(4)O4 tetrahedra,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(17), one O(20), one O(23), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second V site, V(2) is bonded to one O(18), one O(21), one O(24), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ba(3)O12 cuboctahedra, and edges with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(14), one O(16), one O(20), one O(22), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ba(3)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. In the second Ni site, Ni(2) is bonded to one O(11), one O(15), one O(17), one O(21), one O(23), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Ba(3)O12 cuboctahedra. In the third Ni site, Ni(3) is bonded to one O(12), one O(13), one O(18), one O(19), one O(24), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ba(2)O12 cuboctahedra, corners with two equivalent Ba(3)O12 cuboctahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to one O(12), one O(13), one O(16), one O(19), one O(24), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ba(2)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Ba(3)O12 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(14), one O(17), one O(20), one O(22), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ba(3)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to one O(11), one O(15), one O(18), one O(21), one O(23), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Ba(3)O12 cuboctahedra,  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(13), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ba(1)O12 cuboctahedra, and edges with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second P site, P(2) is bonded to one O(11), one O(14), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and edges with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third P site, P(3) is bonded to one O(12), one O(15), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ba(3)O12 cuboctahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fourth P site, P(4) is bonded to one O(16), one O(19), one O(22), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ba(1)O12 cuboctahedra, and edges with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one V(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(5), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(6), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(5), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(6), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(4), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(5), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(6), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(1), one Ni(4), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), one Ni(2), and one Ni(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ba(2), one V(2), one Ni(3), and one Ni(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(3), one Ni(4), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), one Ni(1), and one Ni(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ba(2), one V(2), one Ni(2), and one Ni(6) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(1), one Ni(5), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(2), one V(1), one Ni(2), and one Ni(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ba(3), one V(2), one Ni(3), and one Ni(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3V2Ni6(PO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.921
_cell_length_b   9.745
_cell_length_c   10.915
_cell_angle_alpha   78.030
_cell_angle_beta   76.980
_cell_angle_gamma   90.046
_symmetry_Int_Tables_number   1
_cell_volume   498.230
_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
  Ba  Ba0  1  0.001  0.001  0.996  1.0
  Ba  Ba1  1  0.335  0.663  0.330  1.0
  Ba  Ba2  1  0.667  0.330  0.669  1.0
  V  V3  1  0.381  0.045  0.237  1.0
  V  V4  1  0.715  0.713  0.570  1.0
  Ni  Ni5  1  0.449  0.388  0.106  1.0
  Ni  Ni6  1  0.778  0.056  0.443  1.0
  Ni  Ni7  1  0.109  0.717  0.779  1.0
  Ni  Ni8  1  0.553  0.613  0.895  1.0
  Ni  Ni9  1  0.887  0.286  0.224  1.0
  Ni  Ni10  1  0.219  0.950  0.562  1.0
  P  P11  1  0.952  0.622  0.097  1.0
  P  P12  1  0.285  0.289  0.430  1.0
  P  P13  1  0.617  0.954  0.765  1.0
  P  P14  1  0.050  0.380  0.904  1.0
  O  O15  1  0.910  0.729  0.183  1.0
  O  O16  1  0.241  0.396  0.516  1.0
  O  O17  1  0.574  0.062  0.850  1.0
  O  O18  1  0.091  0.272  0.818  1.0
  O  O19  1  0.429  0.926  0.141  1.0
  O  O20  1  0.763  0.593  0.475  1.0
  O  O21  1  0.268  0.583  0.072  1.0
  O  O22  1  0.600  0.250  0.404  1.0
  O  O23  1  0.933  0.915  0.739  1.0
  O  O24  1  0.757  0.488  0.168  1.0
  O  O25  1  0.091  0.154  0.501  1.0
  O  O26  1  0.424  0.818  0.835  1.0
  O  O27  1  0.872  0.689  0.967  1.0
  O  O28  1  0.207  0.355  0.298  1.0
  O  O29  1  0.539  0.021  0.634  1.0
  O  O30  1  0.734  0.418  0.930  1.0
  O  O31  1  0.028  0.088  0.261  1.0
  O  O32  1  0.359  0.750  0.598  1.0
  O  O33  1  0.246  0.514  0.833  1.0
  O  O34  1  0.597  0.195  0.153  1.0
  O  O35  1  0.933  0.862  0.487  1.0
  O  O36  1  0.133  0.314  0.034  1.0
  O  O37  1  0.473  0.967  0.381  1.0
  O  O38  1  0.800  0.633  0.716  1.0
[/CIF]
.
The compound described by Ba3V2Ni6(PO6)4 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(12), one O(13), one O(17), one O(20), one O(22), one O(4), one O(9), two equivalent O(3), and two equivalent O(5) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ba(1)O12 cuboctahedra, edges with two equivalent Ba(2)O12 cuboctahedra, edges with two equivalent Ba(3)O12 cuboctahedra,  an edgeedge with one P(1)O4 tetrahedra,  an edgeedge with one P(4)O4 tetrahedra, edges with two equivalent V(1)O4 tetrahedra, edges with two equivalent P(3)O4 tetrahedra,  a faceface with one Ni(3)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the second Ba site, Ba(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(21), one O(23), one O(5), one O(7), two equivalent O(1), and two equivalent O(6) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, edges with two equivalent Ba(1)O12 cuboctahedra, edges with two equivalent Ba(2)O12 cuboctahedra, edges with two equivalent Ba(3)O12 cuboctahedra,  an edgeedge with one V(1)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, edges with two equivalent V(2)O4 tetrahedra, edges with two equivalent P(1)O4 tetrahedra,  a faceface with one Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third Ba site, Ba(3) is bonded to one O(11), one O(15), one O(16), one O(19), one O(24), one O(3), one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, edges with two equivalent Ba(1)O12 cuboctahedra, edges with two equivalent Ba(2)O12 cuboctahedra, edges with two equivalent Ba(3)O12 cuboctahedra,  an edgeedge with one V(2)O4 tetrahedra,  an edgeedge with one P(3)O4 tetrahedra, edges with two equivalent P(2)O4 tetrahedra, edges with two equivalent P(4)O4 tetrahedra,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(17), one O(20), one O(23), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second V site, V(2) is bonded to one O(18), one O(21), one O(24), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ba(3)O12 cuboctahedra, and edges with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(14), one O(16), one O(20), one O(22), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ba(3)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. In the second Ni site, Ni(2) is bonded to one O(11), one O(15), one O(17), one O(21), one O(23), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Ba(3)O12 cuboctahedra. In the third Ni site, Ni(3) is bonded to one O(12), one O(13), one O(18), one O(19), one O(24), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ba(2)O12 cuboctahedra, corners with two equivalent Ba(3)O12 cuboctahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to one O(12), one O(13), one O(16), one O(19), one O(24), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ba(2)O12 cuboctahedra, corners with two equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Ba(3)O12 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(14), one O(17), one O(20), one O(22), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ba(3)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to one O(11), one O(15), one O(18), one O(21), one O(23), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Ba(3)O12 cuboctahedra,  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(13), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ba(1)O12 cuboctahedra, and edges with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second P site, P(2) is bonded to one O(11), one O(14), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and edges with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third P site, P(3) is bonded to one O(12), one O(15), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ba(3)O12 cuboctahedra, and edges with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fourth P site, P(4) is bonded to one O(16), one O(19), one O(22), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ba(1)O12 cuboctahedra, and edges with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one V(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(5), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(6), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(5), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(6), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(4), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(5), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(6), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(1), one Ni(4), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), one Ni(2), and one Ni(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ba(2), one V(2), one Ni(3), and one Ni(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(3), one Ni(4), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), one Ni(1), and one Ni(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ba(2), one V(2), one Ni(2), and one Ni(6) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(1), one Ni(5), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(2), one V(1), one Ni(2), and one Ni(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ba(3), one V(2), one Ni(3), and one Ni(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3V2Ni6(PO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.921
_cell_length_b   9.745
_cell_length_c   10.915
_cell_angle_alpha   78.030
_cell_angle_beta   76.980
_cell_angle_gamma   90.046
_symmetry_Int_Tables_number   1
_cell_volume   498.230
_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
  Ba  Ba0  1  0.001  0.001  0.996  1.0
  Ba  Ba1  1  0.335  0.663  0.330  1.0
  Ba  Ba2  1  0.667  0.330  0.669  1.0
  V  V3  1  0.381  0.045  0.237  1.0
  V  V4  1  0.715  0.713  0.570  1.0
  Ni  Ni5  1  0.449  0.388  0.106  1.0
  Ni  Ni6  1  0.778  0.056  0.443  1.0
  Ni  Ni7  1  0.109  0.717  0.779  1.0
  Ni  Ni8  1  0.553  0.613  0.895  1.0
  Ni  Ni9  1  0.887  0.286  0.224  1.0
  Ni  Ni10  1  0.219  0.950  0.562  1.0
  P  P11  1  0.952  0.622  0.097  1.0
  P  P12  1  0.285  0.289  0.430  1.0
  P  P13  1  0.617  0.954  0.765  1.0
  P  P14  1  0.050  0.380  0.904  1.0
  O  O15  1  0.910  0.729  0.183  1.0
  O  O16  1  0.241  0.396  0.516  1.0
  O  O17  1  0.574  0.062  0.850  1.0
  O  O18  1  0.091  0.272  0.818  1.0
  O  O19  1  0.429  0.926  0.141  1.0
  O  O20  1  0.763  0.593  0.475  1.0
  O  O21  1  0.268  0.583  0.072  1.0
  O  O22  1  0.600  0.250  0.404  1.0
  O  O23  1  0.933  0.915  0.739  1.0
  O  O24  1  0.757  0.488  0.168  1.0
  O  O25  1  0.091  0.154  0.501  1.0
  O  O26  1  0.424  0.818  0.835  1.0
  O  O27  1  0.872  0.689  0.967  1.0
  O  O28  1  0.207  0.355  0.298  1.0
  O  O29  1  0.539  0.021  0.634  1.0
  O  O30  1  0.734  0.418  0.930  1.0
  O  O31  1  0.028  0.088  0.261  1.0
  O  O32  1  0.359  0.750  0.598  1.0
  O  O33  1  0.246  0.514  0.833  1.0
  O  O34  1  0.597  0.195  0.153  1.0
  O  O35  1  0.933  0.862  0.487  1.0
  O  O36  1  0.133  0.314  0.034  1.0
  O  O37  1  0.473  0.967  0.381  1.0
  O  O38  1  0.800  0.633  0.716  1.0
[/CIF]
.