The compound described by CaV8(OF)8 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(2), one O(8), one F(3), one F(5), and one F(6) atom to form distorted CaO3F3 octahedra that share  a cornercorner with one V(7)O2F4 octahedra,  a cornercorner with one V(5)O3F3 octahedra,  a cornercorner with one V(6)O3F3 octahedra, edges with two equivalent V(3)O3F3 octahedra, edges with two equivalent V(2)O4F2 octahedra, and  a faceface with one V(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(5), one O(7), one F(2), one F(4), and one F(7) atom to form VO3F3 octahedra that share corners with two equivalent V(7)O2F4 octahedra, corners with four equivalent V(5)O3F3 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and  an edgeedge with one V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(7), one O(8), one F(4), and one F(5) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(5)O3F3 octahedra, corners with two equivalent V(6)O3F3 octahedra,  an edgeedge with one V(1)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra, and edges with two equivalent Ca(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(6), one F(3), one F(5), and one F(6) atom to form VO3F3 octahedra that share corners with two equivalent V(7)O2F4 octahedra, corners with four equivalent V(6)O3F3 octahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, and edges with two equivalent Ca(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth V site, V(4) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(8) atom to form VO4F2 octahedra that share corners with two equivalent V(5)O3F3 octahedra, corners with two equivalent V(6)O3F3 octahedra, corners with four equivalent V(7)O2F4 octahedra,  an edgeedge with one V(1)O3F3 octahedra, and  an edgeedge with one V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. In the fifth V site, V(5) is bonded to one O(1), one O(4), one O(7), one F(2), one F(7), and one F(8) atom to form VO3F3 octahedra that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(4)O4F2 octahedra, corners with four equivalent V(1)O3F3 octahedra, and  an edgeedge with one V(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the sixth V site, V(6) is bonded to one O(2), one O(6), one O(8), one F(1), one F(3), and one F(6) atom to form VO3F3 octahedra that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(4)O4F2 octahedra, corners with four equivalent V(3)O3F3 octahedra,  an edgeedge with one V(7)O2F4 octahedra, and  a faceface with one Ca(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the seventh V site, V(7) is bonded to one O(3), one O(5), one F(1), one F(2), one F(6), and one F(8) atom to form VO2F4 octahedra that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent V(1)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, corners with four equivalent V(4)O4F2 octahedra,  an edgeedge with one V(5)O3F3 octahedra, and  an edgeedge with one V(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the eighth V site, V(8) is bonded in a 6-coordinate geometry to one O(1), one O(8), one F(3), one F(4), one F(5), and one F(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one V(2), one V(5), and one V(8) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Ca(1), one V(2), one V(3), and one V(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one V(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one V(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(5) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one V(2), one V(6), and one V(8) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(4), one V(6), and one V(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(5), and one V(7) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one V(3), one V(6), and one V(8) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(8) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(2), one V(3), and one V(8) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(3), one V(6), and one V(7) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(5), and one V(8) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one V(4), one V(5), and one V(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV8(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.916
_cell_length_b   10.681
_cell_length_c   5.797
_cell_angle_alpha   84.631
_cell_angle_beta   93.777
_cell_angle_gamma   88.903
_symmetry_Int_Tables_number   1
_cell_volume   302.323
_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  0.001  0.893  0.361  1.0
  V  V1  1  0.484  0.270  0.744  1.0
  V  V2  1  0.505  0.013  0.489  1.0
  V  V3  1  0.523  0.724  0.268  1.0
  V  V4  1  0.494  0.493  0.009  1.0
  V  V5  1  0.985  0.245  0.256  1.0
  V  V6  1  0.015  0.744  0.788  1.0
  V  V7  1  0.996  0.497  0.513  1.0
  V  V8  1  0.032  0.024  0.939  1.0
  O  O9  1  0.833  0.083  0.260  1.0
  O  O10  1  0.673  0.807  0.537  1.0
  O  O11  1  0.696  0.561  0.290  1.0
  O  O12  1  0.694  0.332  0.020  1.0
  O  O13  1  0.291  0.440  0.730  1.0
  O  O14  1  0.297  0.668  0.006  1.0
  O  O15  1  0.301  0.192  0.485  1.0
  O  O16  1  0.172  0.910  0.711  1.0
  F  F17  1  0.805  0.573  0.785  1.0
  F  F18  1  0.802  0.326  0.535  1.0
  F  F19  1  0.807  0.810  0.047  1.0
  F  F20  1  0.674  0.090  0.777  1.0
  F  F21  1  0.369  0.928  0.173  1.0
  F  F22  1  0.180  0.676  0.484  1.0
  F  F23  1  0.206  0.196  0.971  1.0
  F  F24  1  0.181  0.424  0.240  1.0
[/CIF]
.
The compound described by CaV8(OF)8 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(2), one O(8), one F(3), one F(5), and one F(6) atom to form distorted CaO3F3 octahedra that share  a cornercorner with one V(7)O2F4 octahedra,  a cornercorner with one V(5)O3F3 octahedra,  a cornercorner with one V(6)O3F3 octahedra, edges with two equivalent V(3)O3F3 octahedra, edges with two equivalent V(2)O4F2 octahedra, and  a faceface with one V(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(5), one O(7), one F(2), one F(4), and one F(7) atom to form VO3F3 octahedra that share corners with two equivalent V(7)O2F4 octahedra, corners with four equivalent V(5)O3F3 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and  an edgeedge with one V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(7), one O(8), one F(4), and one F(5) atom to form distorted VO4F2 octahedra that share corners with two equivalent V(5)O3F3 octahedra, corners with two equivalent V(6)O3F3 octahedra,  an edgeedge with one V(1)O3F3 octahedra,  an edgeedge with one V(3)O3F3 octahedra, and edges with two equivalent Ca(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(6), one F(3), one F(5), and one F(6) atom to form VO3F3 octahedra that share corners with two equivalent V(7)O2F4 octahedra, corners with four equivalent V(6)O3F3 octahedra,  an edgeedge with one V(2)O4F2 octahedra,  an edgeedge with one V(4)O4F2 octahedra, and edges with two equivalent Ca(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth V site, V(4) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(8) atom to form VO4F2 octahedra that share corners with two equivalent V(5)O3F3 octahedra, corners with two equivalent V(6)O3F3 octahedra, corners with four equivalent V(7)O2F4 octahedra,  an edgeedge with one V(1)O3F3 octahedra, and  an edgeedge with one V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. In the fifth V site, V(5) is bonded to one O(1), one O(4), one O(7), one F(2), one F(7), and one F(8) atom to form VO3F3 octahedra that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(4)O4F2 octahedra, corners with four equivalent V(1)O3F3 octahedra, and  an edgeedge with one V(7)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the sixth V site, V(6) is bonded to one O(2), one O(6), one O(8), one F(1), one F(3), and one F(6) atom to form VO3F3 octahedra that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(4)O4F2 octahedra, corners with four equivalent V(3)O3F3 octahedra,  an edgeedge with one V(7)O2F4 octahedra, and  a faceface with one Ca(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the seventh V site, V(7) is bonded to one O(3), one O(5), one F(1), one F(2), one F(6), and one F(8) atom to form VO2F4 octahedra that share  a cornercorner with one Ca(1)O3F3 octahedra, corners with two equivalent V(1)O3F3 octahedra, corners with two equivalent V(3)O3F3 octahedra, corners with four equivalent V(4)O4F2 octahedra,  an edgeedge with one V(5)O3F3 octahedra, and  an edgeedge with one V(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the eighth V site, V(8) is bonded in a 6-coordinate geometry to one O(1), one O(8), one F(3), one F(4), one F(5), and one F(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one V(2), one V(5), and one V(8) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Ca(1), one V(2), one V(3), and one V(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one V(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one V(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(5) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one V(2), one V(6), and one V(8) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(4), one V(6), and one V(7) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(5), and one V(7) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one V(3), one V(6), and one V(8) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(8) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(2), one V(3), and one V(8) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(3), one V(6), and one V(7) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(5), and one V(8) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one V(4), one V(5), and one V(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV8(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.916
_cell_length_b   10.681
_cell_length_c   5.797
_cell_angle_alpha   84.631
_cell_angle_beta   93.777
_cell_angle_gamma   88.903
_symmetry_Int_Tables_number   1
_cell_volume   302.323
_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  0.001  0.893  0.361  1.0
  V  V1  1  0.484  0.270  0.744  1.0
  V  V2  1  0.505  0.013  0.489  1.0
  V  V3  1  0.523  0.724  0.268  1.0
  V  V4  1  0.494  0.493  0.009  1.0
  V  V5  1  0.985  0.245  0.256  1.0
  V  V6  1  0.015  0.744  0.788  1.0
  V  V7  1  0.996  0.497  0.513  1.0
  V  V8  1  0.032  0.024  0.939  1.0
  O  O9  1  0.833  0.083  0.260  1.0
  O  O10  1  0.673  0.807  0.537  1.0
  O  O11  1  0.696  0.561  0.290  1.0
  O  O12  1  0.694  0.332  0.020  1.0
  O  O13  1  0.291  0.440  0.730  1.0
  O  O14  1  0.297  0.668  0.006  1.0
  O  O15  1  0.301  0.192  0.485  1.0
  O  O16  1  0.172  0.910  0.711  1.0
  F  F17  1  0.805  0.573  0.785  1.0
  F  F18  1  0.802  0.326  0.535  1.0
  F  F19  1  0.807  0.810  0.047  1.0
  F  F20  1  0.674  0.090  0.777  1.0
  F  F21  1  0.369  0.928  0.173  1.0
  F  F22  1  0.180  0.676  0.484  1.0
  F  F23  1  0.206  0.196  0.971  1.0
  F  F24  1  0.181  0.424  0.240  1.0
[/CIF]
.