The material described by MgV4(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one F(2), one F(4), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(6), one F(2), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-41°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), one F(1), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-40°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(6) atom. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(6), one F(2), one F(4), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. There are six 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 trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), 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(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   9.331
_cell_length_c   5.198
_cell_angle_alpha   102.797
_cell_angle_beta   118.000
_cell_angle_gamma   76.969
_symmetry_Int_Tables_number   1
_cell_volume   211.532
_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  0.581  0.191  0.388  1.0
  V  V1  1  0.971  0.993  0.969  1.0
  V  V2  1  0.747  0.743  0.256  1.0
  V  V3  1  0.496  0.521  0.555  1.0
  V  V4  1  0.276  0.240  0.758  1.0
  O  O5  1  0.825  0.867  0.046  1.0
  O  O6  1  0.305  0.359  0.546  1.0
  O  O7  1  0.694  0.631  0.443  1.0
  O  O8  1  0.232  0.131  0.989  1.0
  O  O9  1  0.530  0.627  0.870  1.0
  O  O10  1  0.622  0.111  0.736  1.0
  F  F11  1  0.122  0.613  0.270  1.0
  F  F12  1  0.980  0.125  0.372  1.0
  F  F13  1  0.398  0.890  0.222  1.0
  F  F14  1  0.499  0.358  0.143  1.0
  F  F15  1  0.993  0.872  0.619  1.0
  F  F16  1  0.855  0.363  0.694  1.0
[/CIF]
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The material described by MgV4(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one F(2), one F(4), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one O(6), one F(2), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-41°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), one F(1), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-40°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(6) atom. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(6), one F(2), one F(4), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. There are six 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 trigonal planar geometry to one Mg(1), one V(1), and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mg(1), 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(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   9.331
_cell_length_c   5.198
_cell_angle_alpha   102.797
_cell_angle_beta   118.000
_cell_angle_gamma   76.969
_symmetry_Int_Tables_number   1
_cell_volume   211.532
_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  0.581  0.191  0.388  1.0
  V  V1  1  0.971  0.993  0.969  1.0
  V  V2  1  0.747  0.743  0.256  1.0
  V  V3  1  0.496  0.521  0.555  1.0
  V  V4  1  0.276  0.240  0.758  1.0
  O  O5  1  0.825  0.867  0.046  1.0
  O  O6  1  0.305  0.359  0.546  1.0
  O  O7  1  0.694  0.631  0.443  1.0
  O  O8  1  0.232  0.131  0.989  1.0
  O  O9  1  0.530  0.627  0.870  1.0
  O  O10  1  0.622  0.111  0.736  1.0
  F  F11  1  0.122  0.613  0.270  1.0
  F  F12  1  0.980  0.125  0.372  1.0
  F  F13  1  0.398  0.890  0.222  1.0
  F  F14  1  0.499  0.358  0.143  1.0
  F  F15  1  0.993  0.872  0.619  1.0
  F  F16  1  0.855  0.363  0.694  1.0
[/CIF]
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