The crystal structure described by MgV4O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(4) atom to form distorted MgO3F3 octahedra that share  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent V(4)O4F2 octahedra,  an edgeedge with one V(3)O3F3 octahedra, edges with two equivalent V(2)O4F2 octahedra, and  a faceface with one V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(7), one F(1), one F(2), and one F(5) atom to form VO3F3 octahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent V(3)O3F3 octahedra, and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-63°. In the second V site, V(2) is bonded to one O(2), one O(5), one O(6), one O(7), one F(2), and one F(4) atom to form VO4F2 octahedra that share corners with three equivalent V(1)O3F3 octahedra, corners with three equivalent V(4)O4F2 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-41°. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one F(1), one F(3), and one F(5) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(1)O3F3 octahedra, corners with three equivalent V(4)O4F2 octahedra, and  an edgeedge with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 15-39°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), one O(6), one F(3), and one F(4) atom to form distorted VO4F2 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent V(3)O3F3 octahedra, corners with three equivalent V(2)O4F2 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 15-66°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. is represented by the CIF file [CIF]
data_MgV4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   5.478
_cell_length_c   8.939
_cell_angle_alpha   72.140
_cell_angle_beta   91.203
_cell_angle_gamma   118.695
_symmetry_Int_Tables_number   1
_cell_volume   209.065
_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  0.531  0.077  0.158  1.0
  V  V1  1  0.788  0.540  0.755  1.0
  V  V2  1  0.960  0.007  0.986  1.0
  V  V3  1  0.561  0.023  0.508  1.0
  V  V4  1  0.246  0.439  0.238  1.0
  O  O5  1  0.923  0.241  0.424  1.0
  O  O6  1  0.925  0.252  0.825  1.0
  O  O7  1  0.433  0.228  0.316  1.0
  O  O8  1  0.572  0.753  0.662  1.0
  O  O9  1  0.557  0.752  0.088  1.0
  O  O10  1  0.982  0.232  0.127  1.0
  O  O11  1  0.943  0.734  0.877  1.0
  F  F12  1  0.543  0.258  0.623  1.0
  F  F13  1  0.430  0.239  0.940  1.0
  F  F14  1  0.474  0.766  0.374  1.0
  F  F15  1  0.092  0.772  0.167  1.0
  F  F16  1  0.090  0.776  0.572  1.0
[/CIF]
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The crystal structure described by MgV4O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(4) atom to form distorted MgO3F3 octahedra that share  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent V(4)O4F2 octahedra,  an edgeedge with one V(3)O3F3 octahedra, edges with two equivalent V(2)O4F2 octahedra, and  a faceface with one V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(7), one F(1), one F(2), and one F(5) atom to form VO3F3 octahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent V(3)O3F3 octahedra, and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-63°. In the second V site, V(2) is bonded to one O(2), one O(5), one O(6), one O(7), one F(2), and one F(4) atom to form VO4F2 octahedra that share corners with three equivalent V(1)O3F3 octahedra, corners with three equivalent V(4)O4F2 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-41°. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one F(1), one F(3), and one F(5) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(1)O3F3 octahedra, corners with three equivalent V(4)O4F2 octahedra, and  an edgeedge with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 15-39°. In the fourth V site, V(4) is bonded to one O(1), one O(3), one O(5), one O(6), one F(3), and one F(4) atom to form distorted VO4F2 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent V(3)O3F3 octahedra, corners with three equivalent V(2)O4F2 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 15-66°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. is represented by the CIF file [CIF]
data_MgV4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   5.478
_cell_length_c   8.939
_cell_angle_alpha   72.140
_cell_angle_beta   91.203
_cell_angle_gamma   118.695
_symmetry_Int_Tables_number   1
_cell_volume   209.065
_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  0.531  0.077  0.158  1.0
  V  V1  1  0.788  0.540  0.755  1.0
  V  V2  1  0.960  0.007  0.986  1.0
  V  V3  1  0.561  0.023  0.508  1.0
  V  V4  1  0.246  0.439  0.238  1.0
  O  O5  1  0.923  0.241  0.424  1.0
  O  O6  1  0.925  0.252  0.825  1.0
  O  O7  1  0.433  0.228  0.316  1.0
  O  O8  1  0.572  0.753  0.662  1.0
  O  O9  1  0.557  0.752  0.088  1.0
  O  O10  1  0.982  0.232  0.127  1.0
  O  O11  1  0.943  0.734  0.877  1.0
  F  F12  1  0.543  0.258  0.623  1.0
  F  F13  1  0.430  0.239  0.940  1.0
  F  F14  1  0.474  0.766  0.374  1.0
  F  F15  1  0.092  0.772  0.167  1.0
  F  F16  1  0.090  0.776  0.572  1.0
[/CIF]
.