The compound described by MgV8(OF)8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form MgO2F4 octahedra that share corners with four equivalent V(4)O3F3 octahedra, edges with two equivalent V(1)O3F3 octahedra, edges with two equivalent V(2)O4F2 octahedra, and faces with two equivalent V(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share corners with two equivalent V(5)O2F4 octahedra, corners with two equivalent V(6)O2F4 octahedra, corners with four equivalent V(4)O3F3 octahedra,  an edgeedge with one Mg(1)O2F4 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and  an edgeedge with one V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(4) atoms to form VO4F2 octahedra that share corners with four equivalent V(6)O2F4 octahedra, corners with four equivalent V(4)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the third V site, V(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(5)O2F4 octahedra, corners with four equivalent V(4)O3F3 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(3)O4F2 octahedra, corners with four equivalent V(1)O3F3 octahedra,  an edgeedge with one V(5)O2F4 octahedra, and  an edgeedge with one V(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fifth V site, V(5) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form VO2F4 octahedra that share corners with four equivalent V(1)O3F3 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth V site, V(6) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with four equivalent V(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, edges with two equivalent V(4)O3F3 octahedra, and faces with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one V(2), one V(4), and one V(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one V(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one V(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(4), and one V(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV8(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.926
_cell_length_b   10.523
_cell_length_c   5.748
_cell_angle_alpha   85.050
_cell_angle_beta   95.094
_cell_angle_gamma   90.561
_symmetry_Int_Tables_number   1
_cell_volume   295.705
_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  0.500  0.000  0.000  1.0
  V  V1  1  0.484  0.271  0.725  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.516  0.729  0.275  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.969  0.239  0.250  1.0
  V  V6  1  0.031  0.761  0.750  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  V  V8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.766  0.076  0.238  1.0
  O  O10  1  0.720  0.819  0.518  1.0
  O  O11  1  0.712  0.566  0.276  1.0
  O  O12  1  0.697  0.331  0.004  1.0
  O  O13  1  0.288  0.434  0.724  1.0
  O  O14  1  0.303  0.669  0.996  1.0
  O  O15  1  0.280  0.181  0.482  1.0
  O  O16  1  0.234  0.924  0.762  1.0
  F  F17  1  0.814  0.582  0.767  1.0
  F  F18  1  0.788  0.327  0.512  1.0
  F  F19  1  0.758  0.836  0.016  1.0
  F  F20  1  0.715  0.094  0.762  1.0
  F  F21  1  0.285  0.906  0.238  1.0
  F  F22  1  0.212  0.673  0.488  1.0
  F  F23  1  0.242  0.164  0.984  1.0
  F  F24  1  0.186  0.418  0.233  1.0
[/CIF]
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The compound described by MgV8(OF)8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form MgO2F4 octahedra that share corners with four equivalent V(4)O3F3 octahedra, edges with two equivalent V(1)O3F3 octahedra, edges with two equivalent V(2)O4F2 octahedra, and faces with two equivalent V(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form VO3F3 octahedra that share corners with two equivalent V(5)O2F4 octahedra, corners with two equivalent V(6)O2F4 octahedra, corners with four equivalent V(4)O3F3 octahedra,  an edgeedge with one Mg(1)O2F4 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and  an edgeedge with one V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(4) atoms to form VO4F2 octahedra that share corners with four equivalent V(6)O2F4 octahedra, corners with four equivalent V(4)O3F3 octahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the third V site, V(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(5)O2F4 octahedra, corners with four equivalent V(4)O3F3 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with two equivalent V(3)O4F2 octahedra, corners with four equivalent V(1)O3F3 octahedra,  an edgeedge with one V(5)O2F4 octahedra, and  an edgeedge with one V(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the fifth V site, V(5) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form VO2F4 octahedra that share corners with four equivalent V(1)O3F3 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent V(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the sixth V site, V(6) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form VO2F4 octahedra that share corners with four equivalent V(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, edges with two equivalent V(4)O3F3 octahedra, and faces with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one V(2), one V(4), and one V(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one V(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one V(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(4), and one V(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV8(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.926
_cell_length_b   10.523
_cell_length_c   5.748
_cell_angle_alpha   85.050
_cell_angle_beta   95.094
_cell_angle_gamma   90.561
_symmetry_Int_Tables_number   1
_cell_volume   295.705
_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  0.500  0.000  0.000  1.0
  V  V1  1  0.484  0.271  0.725  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.516  0.729  0.275  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.969  0.239  0.250  1.0
  V  V6  1  0.031  0.761  0.750  1.0
  V  V7  1  0.000  0.500  0.500  1.0
  V  V8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.766  0.076  0.238  1.0
  O  O10  1  0.720  0.819  0.518  1.0
  O  O11  1  0.712  0.566  0.276  1.0
  O  O12  1  0.697  0.331  0.004  1.0
  O  O13  1  0.288  0.434  0.724  1.0
  O  O14  1  0.303  0.669  0.996  1.0
  O  O15  1  0.280  0.181  0.482  1.0
  O  O16  1  0.234  0.924  0.762  1.0
  F  F17  1  0.814  0.582  0.767  1.0
  F  F18  1  0.788  0.327  0.512  1.0
  F  F19  1  0.758  0.836  0.016  1.0
  F  F20  1  0.715  0.094  0.762  1.0
  F  F21  1  0.285  0.906  0.238  1.0
  F  F22  1  0.212  0.673  0.488  1.0
  F  F23  1  0.242  0.164  0.984  1.0
  F  F24  1  0.186  0.418  0.233  1.0
[/CIF]
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