The material structure described by CaV6O11F crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(9), and two equivalent O(6) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(3), one O(4), and one O(7) atom to form distorted VO5 trigonal bipyramids that share corners with three equivalent V(5)O4F trigonal bipyramids, corners with three equivalent V(4)O5 trigonal bipyramids, and  an edgeedge with one V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(6)O5 trigonal bipyramids, corners with three equivalent V(4)O5 trigonal bipyramids,  an edgeedge with one V(3)O4F trigonal bipyramid,  an edgeedge with one V(1)O5 trigonal bipyramid, and  an edgeedge with one V(6)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(11), one O(2), one O(6), one O(9), and one F(1) atom to form distorted VO4F trigonal bipyramids that share  a cornercorner with one V(6)O5 trigonal bipyramid, corners with two equivalent V(5)O4F trigonal bipyramids,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(6)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded to one O(10), one O(4), one O(5), one O(7), and one O(8) atom to form distorted VO5 trigonal bipyramids that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(1)O5 trigonal bipyramids,  an edgeedge with one V(5)O4F trigonal bipyramid, and  an edgeedge with one V(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-52°. In the fifth V site, V(5) is bonded to one O(3), one O(4), one O(6), one O(7), and one F(1) atom to form distorted VO4F trigonal bipyramids that share corners with two equivalent V(3)O4F trigonal bipyramids, corners with three equivalent V(1)O5 trigonal bipyramids, and  an edgeedge with one V(4)O5 trigonal bipyramid. In the sixth V site, V(6) is bonded to one O(11), one O(2), one O(5), one O(8), and one O(9) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one V(3)O4F trigonal bipyramid,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O4F trigonal bipyramid, and  an edgeedge with one V(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-53°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like 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 3-coordinate geometry to one Ca(1), one V(1), and one V(5) atom. In the fourth O site, O(4) is bonded in a 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 3-coordinate geometry to one V(2), one V(4), and one V(6) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(3), and one V(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one V(4), and one V(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one V(3), and one V(6) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(6) atom. F(1) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(5) atom. is represented by the CIF file [CIF]
data_CaV6O11F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   5.088
_cell_length_c   10.092
_cell_angle_alpha   99.526
_cell_angle_beta   89.610
_cell_angle_gamma   105.249
_symmetry_Int_Tables_number   1
_cell_volume   251.636
_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  0.218  0.767  0.676  1.0
  V  V1  1  0.068  0.901  0.045  1.0
  V  V2  1  0.039  0.062  0.332  1.0
  V  V3  1  0.865  0.101  0.625  1.0
  V  V4  1  0.625  0.386  0.157  1.0
  V  V5  1  0.428  0.456  0.879  1.0
  V  V6  1  0.690  0.555  0.447  1.0
  O  O7  1  0.200  0.814  0.176  1.0
  O  O8  1  0.053  0.874  0.488  1.0
  O  O9  1  0.226  0.742  0.903  1.0
  O  O10  1  0.318  0.247  0.029  1.0
  O  O11  1  0.380  0.282  0.333  1.0
  O  O12  1  0.183  0.256  0.730  1.0
  O  O13  1  0.740  0.641  0.008  1.0
  O  O14  1  0.733  0.718  0.289  1.0
  O  O15  1  0.626  0.733  0.625  1.0
  O  O16  1  0.876  0.158  0.167  1.0
  O  O17  1  0.878  0.286  0.472  1.0
  F  F18  1  0.660  0.217  0.790  1.0
[/CIF]
.
The material structure described by CaV6O11F crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(9), and two equivalent O(6) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(3), one O(4), and one O(7) atom to form distorted VO5 trigonal bipyramids that share corners with three equivalent V(5)O4F trigonal bipyramids, corners with three equivalent V(4)O5 trigonal bipyramids, and  an edgeedge with one V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(6)O5 trigonal bipyramids, corners with three equivalent V(4)O5 trigonal bipyramids,  an edgeedge with one V(3)O4F trigonal bipyramid,  an edgeedge with one V(1)O5 trigonal bipyramid, and  an edgeedge with one V(6)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(11), one O(2), one O(6), one O(9), and one F(1) atom to form distorted VO4F trigonal bipyramids that share  a cornercorner with one V(6)O5 trigonal bipyramid, corners with two equivalent V(5)O4F trigonal bipyramids,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(6)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded to one O(10), one O(4), one O(5), one O(7), and one O(8) atom to form distorted VO5 trigonal bipyramids that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(1)O5 trigonal bipyramids,  an edgeedge with one V(5)O4F trigonal bipyramid, and  an edgeedge with one V(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-52°. In the fifth V site, V(5) is bonded to one O(3), one O(4), one O(6), one O(7), and one F(1) atom to form distorted VO4F trigonal bipyramids that share corners with two equivalent V(3)O4F trigonal bipyramids, corners with three equivalent V(1)O5 trigonal bipyramids, and  an edgeedge with one V(4)O5 trigonal bipyramid. In the sixth V site, V(6) is bonded to one O(11), one O(2), one O(5), one O(8), and one O(9) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one V(3)O4F trigonal bipyramid,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O4F trigonal bipyramid, and  an edgeedge with one V(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-53°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like 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 3-coordinate geometry to one Ca(1), one V(1), and one V(5) atom. In the fourth O site, O(4) is bonded in a 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 3-coordinate geometry to one V(2), one V(4), and one V(6) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(3), and one V(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one V(4), and one V(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one V(3), and one V(6) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(6) atom. F(1) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(5) atom. is represented by the CIF file [CIF]
data_CaV6O11F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   5.088
_cell_length_c   10.092
_cell_angle_alpha   99.526
_cell_angle_beta   89.610
_cell_angle_gamma   105.249
_symmetry_Int_Tables_number   1
_cell_volume   251.636
_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  0.218  0.767  0.676  1.0
  V  V1  1  0.068  0.901  0.045  1.0
  V  V2  1  0.039  0.062  0.332  1.0
  V  V3  1  0.865  0.101  0.625  1.0
  V  V4  1  0.625  0.386  0.157  1.0
  V  V5  1  0.428  0.456  0.879  1.0
  V  V6  1  0.690  0.555  0.447  1.0
  O  O7  1  0.200  0.814  0.176  1.0
  O  O8  1  0.053  0.874  0.488  1.0
  O  O9  1  0.226  0.742  0.903  1.0
  O  O10  1  0.318  0.247  0.029  1.0
  O  O11  1  0.380  0.282  0.333  1.0
  O  O12  1  0.183  0.256  0.730  1.0
  O  O13  1  0.740  0.641  0.008  1.0
  O  O14  1  0.733  0.718  0.289  1.0
  O  O15  1  0.626  0.733  0.625  1.0
  O  O16  1  0.876  0.158  0.167  1.0
  O  O17  1  0.878  0.286  0.472  1.0
  F  F18  1  0.660  0.217  0.790  1.0
[/CIF]
.