The material structure described by Ba3V2Ni6(AsO6)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(12), one O(14), one O(18), one O(20), one O(24), one O(3), one O(5), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)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 As(3)O4 tetrahedra, edges with two equivalent V(2)O4 tetrahedra, edges with two equivalent As(2)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 are 47°. In the second Ba site, Ba(2) is bonded to one O(1), one O(10), one O(15), one O(16), one O(21), one O(22), one O(6), one O(9), two equivalent O(3), and two equivalent O(4) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(1)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 As(1)O4 tetrahedra, edges with two equivalent As(3)O4 tetrahedra, edges with two equivalent As(4)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 are 47°. In the third Ba site, Ba(3) is bonded to one O(11), one O(13), one O(17), one O(19), one O(2), one O(23), one O(4), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(2)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 As(2)O4 tetrahedra,  an edgeedge with one As(4)O4 tetrahedra, edges with two equivalent V(1)O4 tetrahedra, edges with two equivalent As(1)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 are 47°. 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(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)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 54-58°. 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(3)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(1)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 54-58°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(15), one O(16), one O(21), one O(24), and one O(9) 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 As(1)O4 tetrahedra,  a cornercorner with one As(4)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent As(3)O4 tetrahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(6)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(13), one O(17), one O(19), one O(22), and one O(7) 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 V(1)O4 tetrahedra,  a cornercorner with one As(2)O4 tetrahedra, corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(4)O4 tetrahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(4)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(14), one O(18), one O(20), one O(23), and one O(8) 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(2)O4 tetrahedra,  a cornercorner with one As(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to one O(11), one O(14), one O(17), one O(19), one O(23), and one O(7) 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 As(1)O4 tetrahedra,  a cornercorner with one As(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ba(3)O12 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to one O(12), one O(15), one O(18), one O(20), one O(24), and one O(8) 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(1)O4 tetrahedra,  a cornercorner with one As(2)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent As(3)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to one O(10), one O(13), one O(16), one O(21), one O(22), and one O(9) 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 V(2)O4 tetrahedra,  a cornercorner with one As(3)O4 tetrahedra, corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(10), one O(13), and one O(7) atom to form AsO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(6)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 53-57°. In the second As site, As(2) is bonded to one O(11), one O(14), one O(2), and one O(8) atom to form AsO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)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 54-57°. In the third As site, As(3) is bonded to one O(12), one O(15), one O(3), and one O(9) atom to form AsO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)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 53-57°. In the fourth As site, As(4) is bonded to one O(16), one O(19), one O(22), and one O(4) atom to form AsO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)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 53-57°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one As(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one As(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one As(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one As(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one V(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(4), and one As(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(5), and one As(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(6), and one As(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(6), and one As(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(4), and one As(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(5), and one As(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(6), and one As(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(4), and one As(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(5), and one As(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(6), and one As(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(3), one V(1), one Ni(2), and one Ni(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), one Ni(3), and one Ni(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(4), and one As(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(3), 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(1), and one Ni(6) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(2), one Ni(6), and one As(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(3), one V(1), one Ni(3), and one Ni(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(5) atom. is represented by the CIF card [CIF]
data_Ba3V2Ni6(AsO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   8.398
_cell_length_c   13.347
_cell_angle_alpha   103.121
_cell_angle_beta   79.107
_cell_angle_gamma   107.476
_symmetry_Int_Tables_number   1
_cell_volume   520.791
_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  0.000  0.001  0.000  1.0
  Ba  Ba1  1  0.334  0.000  0.334  1.0
  Ba  Ba2  1  0.667  0.000  0.666  1.0
  V  V3  1  0.235  0.279  0.809  1.0
  V  V4  1  0.569  0.279  0.142  1.0
  Ni  Ni5  1  0.106  0.492  0.277  1.0
  Ni  Ni6  1  0.442  0.492  0.610  1.0
  Ni  Ni7  1  0.774  0.492  0.944  1.0
  Ni  Ni8  1  0.891  0.507  0.723  1.0
  Ni  Ni9  1  0.225  0.507  0.056  1.0
  Ni  Ni10  1  0.560  0.507  0.390  1.0
  As  As11  1  0.098  0.720  0.524  1.0
  As  As12  1  0.431  0.720  0.858  1.0
  As  As13  1  0.764  0.720  0.191  1.0
  As  As14  1  0.902  0.280  0.476  1.0
  O  O15  1  0.193  0.935  0.549  1.0
  O  O16  1  0.527  0.935  0.882  1.0
  O  O17  1  0.860  0.935  0.215  1.0
  O  O18  1  0.807  0.066  0.452  1.0
  O  O19  1  0.140  0.064  0.785  1.0
  O  O20  1  0.473  0.064  0.118  1.0
  O  O21  1  0.842  0.654  0.625  1.0
  O  O22  1  0.175  0.654  0.958  1.0
  O  O23  1  0.509  0.653  0.292  1.0
  O  O24  1  0.967  0.654  0.406  1.0
  O  O25  1  0.300  0.653  0.739  1.0
  O  O26  1  0.634  0.654  0.072  1.0
  O  O27  1  0.395  0.653  0.520  1.0
  O  O28  1  0.729  0.654  0.854  1.0
  O  O29  1  0.062  0.654  0.187  1.0
  O  O30  1  0.158  0.347  0.375  1.0
  O  O31  1  0.494  0.347  0.707  1.0
  O  O32  1  0.828  0.347  0.040  1.0
  O  O33  1  0.034  0.347  0.594  1.0
  O  O34  1  0.368  0.347  0.929  1.0
  O  O35  1  0.701  0.347  0.263  1.0
  O  O36  1  0.604  0.347  0.480  1.0
  O  O37  1  0.934  0.347  0.813  1.0
  O  O38  1  0.267  0.347  0.146  1.0
[/CIF]
.
The material structure described by Ba3V2Ni6(AsO6)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(12), one O(14), one O(18), one O(20), one O(24), one O(3), one O(5), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(3)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 As(3)O4 tetrahedra, edges with two equivalent V(2)O4 tetrahedra, edges with two equivalent As(2)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 are 47°. In the second Ba site, Ba(2) is bonded to one O(1), one O(10), one O(15), one O(16), one O(21), one O(22), one O(6), one O(9), two equivalent O(3), and two equivalent O(4) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(1)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 As(1)O4 tetrahedra, edges with two equivalent As(3)O4 tetrahedra, edges with two equivalent As(4)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 are 47°. In the third Ba site, Ba(3) is bonded to one O(11), one O(13), one O(17), one O(19), one O(2), one O(23), one O(4), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(2)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 As(2)O4 tetrahedra,  an edgeedge with one As(4)O4 tetrahedra, edges with two equivalent V(1)O4 tetrahedra, edges with two equivalent As(1)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 are 47°. 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(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)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 54-58°. 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(3)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(1)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 54-58°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(15), one O(16), one O(21), one O(24), and one O(9) 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 As(1)O4 tetrahedra,  a cornercorner with one As(4)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent As(3)O4 tetrahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(6)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(13), one O(17), one O(19), one O(22), and one O(7) 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 V(1)O4 tetrahedra,  a cornercorner with one As(2)O4 tetrahedra, corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(4)O4 tetrahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(4)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(14), one O(18), one O(20), one O(23), and one O(8) 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(2)O4 tetrahedra,  a cornercorner with one As(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to one O(11), one O(14), one O(17), one O(19), one O(23), and one O(7) 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 As(1)O4 tetrahedra,  a cornercorner with one As(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ba(3)O12 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to one O(12), one O(15), one O(18), one O(20), one O(24), and one O(8) 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(1)O4 tetrahedra,  a cornercorner with one As(2)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent As(3)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to one O(10), one O(13), one O(16), one O(21), one O(22), and one O(9) 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 V(2)O4 tetrahedra,  a cornercorner with one As(3)O4 tetrahedra, corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ba(2)O12 cuboctahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(10), one O(13), and one O(7) atom to form AsO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(6)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 53-57°. In the second As site, As(2) is bonded to one O(11), one O(14), one O(2), and one O(8) atom to form AsO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Ni(4)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 54-57°. In the third As site, As(3) is bonded to one O(12), one O(15), one O(3), and one O(9) atom to form AsO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(5)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 53-57°. In the fourth As site, As(4) is bonded to one O(16), one O(19), one O(22), and one O(4) atom to form AsO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)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 53-57°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one As(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), and one As(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one As(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(2), and one As(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one V(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(4), and one As(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(5), and one As(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(6), and one As(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(6), and one As(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(4), and one As(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(5), and one As(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(6), and one As(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Ni(3), one Ni(4), and one As(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(5), and one As(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(1), one Ni(6), and one As(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ba(3), one V(1), one Ni(2), and one Ni(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), one Ni(3), and one Ni(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(3), one Ni(2), one Ni(4), and one As(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(3), 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(1), and one Ni(6) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ba(2), one Ni(2), one Ni(6), and one As(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ba(3), one V(1), one Ni(3), and one Ni(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(5) atom. is represented by the CIF card [CIF]
data_Ba3V2Ni6(AsO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   8.398
_cell_length_c   13.347
_cell_angle_alpha   103.121
_cell_angle_beta   79.107
_cell_angle_gamma   107.476
_symmetry_Int_Tables_number   1
_cell_volume   520.791
_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  0.000  0.001  0.000  1.0
  Ba  Ba1  1  0.334  0.000  0.334  1.0
  Ba  Ba2  1  0.667  0.000  0.666  1.0
  V  V3  1  0.235  0.279  0.809  1.0
  V  V4  1  0.569  0.279  0.142  1.0
  Ni  Ni5  1  0.106  0.492  0.277  1.0
  Ni  Ni6  1  0.442  0.492  0.610  1.0
  Ni  Ni7  1  0.774  0.492  0.944  1.0
  Ni  Ni8  1  0.891  0.507  0.723  1.0
  Ni  Ni9  1  0.225  0.507  0.056  1.0
  Ni  Ni10  1  0.560  0.507  0.390  1.0
  As  As11  1  0.098  0.720  0.524  1.0
  As  As12  1  0.431  0.720  0.858  1.0
  As  As13  1  0.764  0.720  0.191  1.0
  As  As14  1  0.902  0.280  0.476  1.0
  O  O15  1  0.193  0.935  0.549  1.0
  O  O16  1  0.527  0.935  0.882  1.0
  O  O17  1  0.860  0.935  0.215  1.0
  O  O18  1  0.807  0.066  0.452  1.0
  O  O19  1  0.140  0.064  0.785  1.0
  O  O20  1  0.473  0.064  0.118  1.0
  O  O21  1  0.842  0.654  0.625  1.0
  O  O22  1  0.175  0.654  0.958  1.0
  O  O23  1  0.509  0.653  0.292  1.0
  O  O24  1  0.967  0.654  0.406  1.0
  O  O25  1  0.300  0.653  0.739  1.0
  O  O26  1  0.634  0.654  0.072  1.0
  O  O27  1  0.395  0.653  0.520  1.0
  O  O28  1  0.729  0.654  0.854  1.0
  O  O29  1  0.062  0.654  0.187  1.0
  O  O30  1  0.158  0.347  0.375  1.0
  O  O31  1  0.494  0.347  0.707  1.0
  O  O32  1  0.828  0.347  0.040  1.0
  O  O33  1  0.034  0.347  0.594  1.0
  O  O34  1  0.368  0.347  0.929  1.0
  O  O35  1  0.701  0.347  0.263  1.0
  O  O36  1  0.604  0.347  0.480  1.0
  O  O37  1  0.934  0.347  0.813  1.0
  O  O38  1  0.267  0.347  0.146  1.0
[/CIF]
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