The crystal structure described by MgV2Zn4O8 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with four equivalent Zn(3)O5 trigonal bipyramids, and  an edgeedge with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-66°. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(3)O5 trigonal bipyramids, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Zn(3)O5 trigonal bipyramids. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with two equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Mg(1)O4 tetrahedra, and edges with two equivalent Zn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-62°. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with six equivalent Zn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-63°. In the third Zn site, Zn(3) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Zn(1)O4 tetrahedra, and edges with two equivalent Zn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one V(1), one Zn(1), one Zn(2), and two equivalent Zn(3) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent V(1), one Zn(2), and one Zn(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one V(1), and two equivalent Zn(3) atoms to form a mixture of edge and corner-sharing OMgVZn2 tetrahedra. is represented by the CIF card [CIF]
data_MgV2Zn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   6.285
_cell_length_c   6.195
_cell_angle_alpha   60.475
_cell_angle_beta   60.475
_cell_angle_gamma   56.959
_symmetry_Int_Tables_number   1
_cell_volume   169.858
_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  0.911  0.911  0.089  1.0
  V  V1  1  0.594  0.594  0.150  1.0
  V  V2  1  0.594  0.594  0.661  1.0
  Zn  Zn3  1  0.196  0.196  0.804  1.0
  Zn  Zn4  1  0.244  0.244  0.256  1.0
  Zn  Zn5  1  0.110  0.680  0.605  1.0
  Zn  Zn6  1  0.680  0.110  0.605  1.0
  O  O7  1  0.363  0.363  0.414  1.0
  O  O8  1  0.378  0.838  0.392  1.0
  O  O9  1  0.363  0.363  0.861  1.0
  O  O10  1  0.324  0.807  0.934  1.0
  O  O11  1  0.838  0.378  0.392  1.0
  O  O12  1  0.812  0.812  0.466  1.0
  O  O13  1  0.807  0.324  0.934  1.0
  O  O14  1  0.812  0.812  0.910  1.0
[/CIF]
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The crystal structure described by MgV2Zn4O8 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with four equivalent Zn(3)O5 trigonal bipyramids, and  an edgeedge with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-66°. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(3)O5 trigonal bipyramids, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Zn(3)O5 trigonal bipyramids. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with two equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Mg(1)O4 tetrahedra, and edges with two equivalent Zn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-62°. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with six equivalent Zn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-63°. In the third Zn site, Zn(3) is bonded to one O(2), two equivalent O(1), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Zn(1)O4 tetrahedra, and edges with two equivalent Zn(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one V(1), one Zn(1), one Zn(2), and two equivalent Zn(3) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent V(1), one Zn(2), and one Zn(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded to one Mg(1), one V(1), and two equivalent Zn(3) atoms to form a mixture of edge and corner-sharing OMgVZn2 tetrahedra. is represented by the CIF card [CIF]
data_MgV2Zn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   6.285
_cell_length_c   6.195
_cell_angle_alpha   60.475
_cell_angle_beta   60.475
_cell_angle_gamma   56.959
_symmetry_Int_Tables_number   1
_cell_volume   169.858
_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  0.911  0.911  0.089  1.0
  V  V1  1  0.594  0.594  0.150  1.0
  V  V2  1  0.594  0.594  0.661  1.0
  Zn  Zn3  1  0.196  0.196  0.804  1.0
  Zn  Zn4  1  0.244  0.244  0.256  1.0
  Zn  Zn5  1  0.110  0.680  0.605  1.0
  Zn  Zn6  1  0.680  0.110  0.605  1.0
  O  O7  1  0.363  0.363  0.414  1.0
  O  O8  1  0.378  0.838  0.392  1.0
  O  O9  1  0.363  0.363  0.861  1.0
  O  O10  1  0.324  0.807  0.934  1.0
  O  O11  1  0.838  0.378  0.392  1.0
  O  O12  1  0.812  0.812  0.466  1.0
  O  O13  1  0.807  0.324  0.934  1.0
  O  O14  1  0.812  0.812  0.910  1.0
[/CIF]
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