The material structure described by MgV4O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(7), one F(2), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(5), one O(7), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with three equivalent V(4)O3F3 octahedra and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the second V site, V(2) is bonded to one O(1), one O(4), one O(5), one O(7), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with three equivalent V(3)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. In the third V site, V(3) is bonded to one O(1), one O(4), one O(6), one F(3), one F(4), and one F(5) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(4)O3F3 octahedra and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one O(6), one F(1), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Mg(1), 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(4) 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(2), and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF card [CIF]
data_MgV4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.012
_cell_length_b   5.497
_cell_length_c   9.091
_cell_angle_alpha   71.194
_cell_angle_beta   89.679
_cell_angle_gamma   61.852
_symmetry_Int_Tables_number   1
_cell_volume   205.830
_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  0.179  0.620  0.399  1.0
  V  V1  1  0.760  0.495  0.240  1.0
  V  V2  1  0.510  0.993  0.509  1.0
  V  V3  1  0.267  0.513  0.764  1.0
  V  V4  1  0.019  0.982  0.007  1.0
  O  O5  1  0.924  0.748  0.562  1.0
  O  O6  1  0.917  0.760  0.188  1.0
  O  O7  1  0.407  0.770  0.065  1.0
  O  O8  1  0.412  0.739  0.680  1.0
  O  O9  1  0.585  0.290  0.335  1.0
  O  O10  1  0.558  0.250  0.915  1.0
  O  O11  1  0.114  0.257  0.419  1.0
  F  F12  1  0.975  0.259  0.115  1.0
  F  F13  1  0.484  0.764  0.374  1.0
  F  F14  1  0.468  0.274  0.622  1.0
  F  F15  1  0.001  0.750  0.874  1.0
  F  F16  1  0.051  0.275  0.815  1.0
[/CIF]
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The material structure described by MgV4O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(5), one O(7), one F(2), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(5), one O(7), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with three equivalent V(4)O3F3 octahedra and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the second V site, V(2) is bonded to one O(1), one O(4), one O(5), one O(7), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with three equivalent V(3)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. In the third V site, V(3) is bonded to one O(1), one O(4), one O(6), one F(3), one F(4), and one F(5) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(4)O3F3 octahedra and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one O(6), one F(1), one F(4), and one F(5) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O3F3 octahedra and corners with three equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Mg(1), 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(4) 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(2), and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF card [CIF]
data_MgV4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.012
_cell_length_b   5.497
_cell_length_c   9.091
_cell_angle_alpha   71.194
_cell_angle_beta   89.679
_cell_angle_gamma   61.852
_symmetry_Int_Tables_number   1
_cell_volume   205.830
_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  0.179  0.620  0.399  1.0
  V  V1  1  0.760  0.495  0.240  1.0
  V  V2  1  0.510  0.993  0.509  1.0
  V  V3  1  0.267  0.513  0.764  1.0
  V  V4  1  0.019  0.982  0.007  1.0
  O  O5  1  0.924  0.748  0.562  1.0
  O  O6  1  0.917  0.760  0.188  1.0
  O  O7  1  0.407  0.770  0.065  1.0
  O  O8  1  0.412  0.739  0.680  1.0
  O  O9  1  0.585  0.290  0.335  1.0
  O  O10  1  0.558  0.250  0.915  1.0
  O  O11  1  0.114  0.257  0.419  1.0
  F  F12  1  0.975  0.259  0.115  1.0
  F  F13  1  0.484  0.764  0.374  1.0
  F  F14  1  0.468  0.274  0.622  1.0
  F  F15  1  0.001  0.750  0.874  1.0
  F  F16  1  0.051  0.275  0.815  1.0
[/CIF]
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