The material structure described by MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form distorted MgO3F3 pentagonal pyramids that share  a cornercorner with one V(3)O2F4 octahedra, corners with two equivalent V(1)O3F3 octahedra,  an edgeedge with one V(2)O3F3 octahedra, edges with two equivalent V(4)O2F4 octahedra, and  a faceface with one V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(2), one F(3), and one F(4) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(4)O2F4 octahedra, corners with three equivalent V(2)O3F3 octahedra, corners with two equivalent Mg(1)O3F3 pentagonal pyramids, and  a faceface with one Mg(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 23-45°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O2F4 octahedra, corners with three equivalent V(1)O3F3 octahedra, and  an edgeedge with one Mg(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 23-45°. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra, corners with three equivalent V(2)O3F3 octahedra, and  a cornercorner with one Mg(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 25-42°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(2), one F(3), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra, corners with three equivalent V(1)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 30-42°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF file [CIF]
data_MgV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.566
_cell_length_c   8.973
_cell_angle_alpha   71.184
_cell_angle_beta   89.977
_cell_angle_gamma   61.279
_symmetry_Int_Tables_number   1
_cell_volume   210.028
_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
  Mg  Mg0  1  0.453  0.095  0.152  1.0
  V  V1  1  0.736  0.464  0.267  1.0
  V  V2  1  0.476  0.018  0.509  1.0
  V  V3  1  0.282  0.507  0.753  1.0
  V  V4  1  0.017  0.999  0.990  1.0
  O  O5  1  0.426  0.771  0.090  1.0
  O  O6  1  0.424  0.767  0.666  1.0
  O  O7  1  0.551  0.231  0.316  1.0
  O  O8  1  0.555  0.258  0.928  1.0
  O  O9  1  0.053  0.260  0.416  1.0
  F  F10  1  0.929  0.763  0.581  1.0
  F  F11  1  0.897  0.781  0.176  1.0
  F  F12  1  0.999  0.265  0.118  1.0
  F  F13  1  0.505  0.770  0.372  1.0
  F  F14  1  0.477  0.276  0.617  1.0
  F  F15  1  0.029  0.744  0.872  1.0
  F  F16  1  0.070  0.267  0.808  1.0
[/CIF]
.
The material structure described by MgV4O5F7 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form distorted MgO3F3 pentagonal pyramids that share  a cornercorner with one V(3)O2F4 octahedra, corners with two equivalent V(1)O3F3 octahedra,  an edgeedge with one V(2)O3F3 octahedra, edges with two equivalent V(4)O2F4 octahedra, and  a faceface with one V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(2), one F(3), and one F(4) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(4)O2F4 octahedra, corners with three equivalent V(2)O3F3 octahedra, corners with two equivalent Mg(1)O3F3 pentagonal pyramids, and  a faceface with one Mg(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 23-45°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O2F4 octahedra, corners with three equivalent V(1)O3F3 octahedra, and  an edgeedge with one Mg(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 23-45°. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra, corners with three equivalent V(2)O3F3 octahedra, and  a cornercorner with one Mg(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 25-42°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(2), one F(3), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra, corners with three equivalent V(1)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 30-42°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF file [CIF]
data_MgV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.566
_cell_length_c   8.973
_cell_angle_alpha   71.184
_cell_angle_beta   89.977
_cell_angle_gamma   61.279
_symmetry_Int_Tables_number   1
_cell_volume   210.028
_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
  Mg  Mg0  1  0.453  0.095  0.152  1.0
  V  V1  1  0.736  0.464  0.267  1.0
  V  V2  1  0.476  0.018  0.509  1.0
  V  V3  1  0.282  0.507  0.753  1.0
  V  V4  1  0.017  0.999  0.990  1.0
  O  O5  1  0.426  0.771  0.090  1.0
  O  O6  1  0.424  0.767  0.666  1.0
  O  O7  1  0.551  0.231  0.316  1.0
  O  O8  1  0.555  0.258  0.928  1.0
  O  O9  1  0.053  0.260  0.416  1.0
  F  F10  1  0.929  0.763  0.581  1.0
  F  F11  1  0.897  0.781  0.176  1.0
  F  F12  1  0.999  0.265  0.118  1.0
  F  F13  1  0.505  0.770  0.372  1.0
  F  F14  1  0.477  0.276  0.617  1.0
  F  F15  1  0.029  0.744  0.872  1.0
  F  F16  1  0.070  0.267  0.808  1.0
[/CIF]
.