The structure described by BaVOF4 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one F(12), one F(2), one F(4), one F(6), one F(8), and two equivalent F(7) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one F(10), one F(14), one F(15), one F(4), one F(6), and two equivalent F(9) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(4), one F(1), one F(10), one F(13), one F(15), one F(16), and two equivalent F(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(3), one F(1), one F(11), one F(12), one F(16), one F(8), and two equivalent F(5) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one F(1), one F(10), one F(13), one F(14), and one F(3) atom to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the second V site, V(2) is bonded to one O(2), one F(13), one F(14), one F(15), one F(6), and one F(9) atom to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the third V site, V(3) is bonded to one O(3), one F(11), one F(16), one F(2), one F(5), and one F(8) atom to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 53°. In the fourth V site, V(4) is bonded to one O(1), one F(11), one F(12), one F(2), one F(4), and one F(7) atom to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1) and one V(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(2) and one V(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ba(4) and one V(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(3) and one V(1) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1), one V(3), and one V(4) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(3) and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(4) and one V(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(4) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), and one V(3) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one V(2) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one V(1) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(4), one V(3), and one V(4) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), and one V(4) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Ba(3), one V(1), and one V(2) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(2), one V(1), and one V(2) atom. In the fifteenth F site, F(15) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one V(2) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal non-coplanar geometry to one Ba(3), one Ba(4), and one V(3) atom. is represented by the CIF card [CIF]
data_BaVOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.655
_cell_length_b   14.592
_cell_length_c   5.498
_cell_angle_alpha   79.813
_cell_angle_beta   78.517
_cell_angle_gamma   21.671
_symmetry_Int_Tables_number   1
_cell_volume   425.400
_cell_formula_units_Z   4
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  0.680  0.708  0.297  1.0
  Ba  Ba1  1  0.325  0.284  0.701  1.0
  Ba  Ba2  1  0.961  0.928  0.574  1.0
  Ba  Ba3  1  0.549  0.563  0.931  1.0
  V  V4  1  0.421  0.424  0.085  1.0
  V  V5  1  0.834  0.824  0.180  1.0
  V  V6  1  0.080  0.076  0.408  1.0
  V  V7  1  0.168  0.180  0.822  1.0
  O  O8  1  0.106  0.301  0.557  1.0
  O  O9  1  0.039  0.557  0.303  1.0
  O  O10  1  0.950  0.144  0.217  1.0
  O  O11  1  0.683  0.226  0.152  1.0
  F  F12  1  0.216  0.723  0.111  1.0
  F  F13  1  0.289  0.975  0.171  1.0
  F  F14  1  0.473  0.431  0.723  1.0
  F  F15  1  0.130  0.310  0.033  1.0
  F  F16  1  0.372  0.725  0.429  1.0
  F  F17  1  0.535  0.030  0.304  1.0
  F  F18  1  0.521  0.882  0.776  1.0
  F  F19  1  0.822  0.399  0.502  1.0
  F  F20  1  0.812  0.789  0.875  1.0
  F  F21  1  0.282  0.494  0.413  1.0
  F  F22  1  0.277  0.960  0.682  1.0
  F  F23  1  0.837  0.437  0.972  1.0
  F  F24  1  0.091  0.675  0.966  1.0
  F  F25  1  0.566  0.169  0.977  1.0
  F  F26  1  0.759  0.965  0.436  1.0
  F  F27  1  0.937  0.123  0.713  1.0
[/CIF]
.
The structure described by BaVOF4 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one F(12), one F(2), one F(4), one F(6), one F(8), and two equivalent F(7) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one F(10), one F(14), one F(15), one F(4), one F(6), and two equivalent F(9) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(4), one F(1), one F(10), one F(13), one F(15), one F(16), and two equivalent F(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one O(3), one F(1), one F(11), one F(12), one F(16), one F(8), and two equivalent F(5) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one F(1), one F(10), one F(13), one F(14), and one F(3) atom to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the second V site, V(2) is bonded to one O(2), one F(13), one F(14), one F(15), one F(6), and one F(9) atom to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the third V site, V(3) is bonded to one O(3), one F(11), one F(16), one F(2), one F(5), and one F(8) atom to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 53°. In the fourth V site, V(4) is bonded to one O(1), one F(11), one F(12), one F(2), one F(4), and one F(7) atom to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ba(1) and one V(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(2) and one V(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ba(4) and one V(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(3) and one V(1) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1), one V(3), and one V(4) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(3) and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(4) and one V(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(4) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(4), and one V(3) atom. In the ninth F site, F(9) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one V(2) atom. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one V(1) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(4), one V(3), and one V(4) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), and one V(4) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Ba(3), one V(1), and one V(2) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(2), one V(1), and one V(2) atom. In the fifteenth F site, F(15) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one V(2) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal non-coplanar geometry to one Ba(3), one Ba(4), and one V(3) atom. is represented by the CIF card [CIF]
data_BaVOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.655
_cell_length_b   14.592
_cell_length_c   5.498
_cell_angle_alpha   79.813
_cell_angle_beta   78.517
_cell_angle_gamma   21.671
_symmetry_Int_Tables_number   1
_cell_volume   425.400
_cell_formula_units_Z   4
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  0.680  0.708  0.297  1.0
  Ba  Ba1  1  0.325  0.284  0.701  1.0
  Ba  Ba2  1  0.961  0.928  0.574  1.0
  Ba  Ba3  1  0.549  0.563  0.931  1.0
  V  V4  1  0.421  0.424  0.085  1.0
  V  V5  1  0.834  0.824  0.180  1.0
  V  V6  1  0.080  0.076  0.408  1.0
  V  V7  1  0.168  0.180  0.822  1.0
  O  O8  1  0.106  0.301  0.557  1.0
  O  O9  1  0.039  0.557  0.303  1.0
  O  O10  1  0.950  0.144  0.217  1.0
  O  O11  1  0.683  0.226  0.152  1.0
  F  F12  1  0.216  0.723  0.111  1.0
  F  F13  1  0.289  0.975  0.171  1.0
  F  F14  1  0.473  0.431  0.723  1.0
  F  F15  1  0.130  0.310  0.033  1.0
  F  F16  1  0.372  0.725  0.429  1.0
  F  F17  1  0.535  0.030  0.304  1.0
  F  F18  1  0.521  0.882  0.776  1.0
  F  F19  1  0.822  0.399  0.502  1.0
  F  F20  1  0.812  0.789  0.875  1.0
  F  F21  1  0.282  0.494  0.413  1.0
  F  F22  1  0.277  0.960  0.682  1.0
  F  F23  1  0.837  0.437  0.972  1.0
  F  F24  1  0.091  0.675  0.966  1.0
  F  F25  1  0.566  0.169  0.977  1.0
  F  F26  1  0.759  0.965  0.436  1.0
  F  F27  1  0.937  0.123  0.713  1.0
[/CIF]
.