The crystal structure described by MgV4(WO6)2 crystallizes in the tetragonal P-4 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent W(1)O6 octahedra and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one W(1)O6 octahedra, and edges with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 42-53°. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with four equivalent W(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent V(1), and one W(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent V(2) and one W(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one W(1) atom. is represented by the CIF card [CIF]
data_MgV4(WO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.876
_cell_length_b   4.876
_cell_length_c   9.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.855
_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  0.750  1.0
  V  V1  1  0.000  0.000  0.654  1.0
  V  V2  1  0.500  0.500  0.166  1.0
  V  V3  1  0.500  0.500  0.846  1.0
  V  V4  1  0.000  0.000  0.334  1.0
  W  W5  1  0.500  0.500  0.490  1.0
  W  W6  1  0.000  0.000  0.010  1.0
  O  O7  1  0.691  0.696  0.665  1.0
  O  O8  1  0.309  0.304  0.665  1.0
  O  O9  1  0.704  0.703  0.340  1.0
  O  O10  1  0.203  0.796  0.160  1.0
  O  O11  1  0.797  0.204  0.160  1.0
  O  O12  1  0.804  0.191  0.835  1.0
  O  O13  1  0.298  0.295  0.999  1.0
  O  O14  1  0.205  0.798  0.501  1.0
  O  O15  1  0.795  0.202  0.501  1.0
  O  O16  1  0.196  0.809  0.835  1.0
  O  O17  1  0.296  0.297  0.340  1.0
  O  O18  1  0.702  0.705  0.999  1.0
[/CIF]
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The crystal structure described by MgV4(WO6)2 crystallizes in the tetragonal P-4 space group. Mg(1) is bonded to four equivalent O(1) atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent W(1)O6 octahedra and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one W(1)O6 octahedra, and edges with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 42-53°. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with four equivalent W(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent V(1), and one W(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent V(2) and one W(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one W(1) atom. is represented by the CIF card [CIF]
data_MgV4(WO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.876
_cell_length_b   4.876
_cell_length_c   9.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.855
_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  0.750  1.0
  V  V1  1  0.000  0.000  0.654  1.0
  V  V2  1  0.500  0.500  0.166  1.0
  V  V3  1  0.500  0.500  0.846  1.0
  V  V4  1  0.000  0.000  0.334  1.0
  W  W5  1  0.500  0.500  0.490  1.0
  W  W6  1  0.000  0.000  0.010  1.0
  O  O7  1  0.691  0.696  0.665  1.0
  O  O8  1  0.309  0.304  0.665  1.0
  O  O9  1  0.704  0.703  0.340  1.0
  O  O10  1  0.203  0.796  0.160  1.0
  O  O11  1  0.797  0.204  0.160  1.0
  O  O12  1  0.804  0.191  0.835  1.0
  O  O13  1  0.298  0.295  0.999  1.0
  O  O14  1  0.205  0.798  0.501  1.0
  O  O15  1  0.795  0.202  0.501  1.0
  O  O16  1  0.196  0.809  0.835  1.0
  O  O17  1  0.296  0.297  0.340  1.0
  O  O18  1  0.702  0.705  0.999  1.0
[/CIF]
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