The crystal structure described by MgV4Zn2O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-50°. In the second V site, V(2) is bonded to one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-50°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(4)O6 octahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-40°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(3)O6 octahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-40°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(6), and one O(9) atom. In the second Zn site, Zn(2) is bonded to one O(10), one O(12), one O(4), and one O(5) atom to form distorted ZnO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-84°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), one V(4), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(3), one V(4), and one Zn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(2), and one Zn(2) atom. In the fifth O site, O(5) is bonded to one Mg(1), one V(3), one V(4), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OMgV2Zn trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one V(3), one V(4), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OMgV2Zn tetrahedra. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(2), one V(3), and one Zn(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(4), and one Zn(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(4), and one Zn(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one V(3), and one Zn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4Zn2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.158
_cell_length_b   5.256
_cell_length_c   7.396
_cell_angle_alpha   90.038
_cell_angle_beta   89.224
_cell_angle_gamma   89.907
_symmetry_Int_Tables_number   1
_cell_volume   200.503
_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  0.006  0.929  0.275  1.0
  V  V1  1  0.524  0.028  0.008  1.0
  V  V2  1  0.015  0.517  0.997  1.0
  V  V3  1  0.027  0.479  0.507  1.0
  V  V4  1  0.512  0.986  0.516  1.0
  Zn  Zn5  1  0.520  0.466  0.274  1.0
  Zn  Zn6  1  0.005  0.018  0.751  1.0
  O  O7  1  0.835  0.198  0.446  1.0
  O  O8  1  0.344  0.290  0.535  1.0
  O  O9  1  0.716  0.658  0.065  1.0
  O  O10  1  0.181  0.802  0.944  1.0
  O  O11  1  0.180  0.804  0.556  1.0
  O  O12  1  0.715  0.704  0.437  1.0
  O  O13  1  0.346  0.293  0.961  1.0
  O  O14  1  0.830  0.159  0.075  1.0
  O  O15  1  0.140  0.531  0.245  1.0
  O  O16  1  0.624  0.954  0.765  1.0
  O  O17  1  0.396  0.002  0.243  1.0
  O  O18  1  0.954  0.407  0.768  1.0
[/CIF]
.
The crystal structure described by MgV4Zn2O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-50°. In the second V site, V(2) is bonded to one O(12), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-50°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(4)O6 octahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-40°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(3)O6 octahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-40°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(6), and one O(9) atom. In the second Zn site, Zn(2) is bonded to one O(10), one O(12), one O(4), and one O(5) atom to form distorted ZnO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-84°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), one V(4), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(3), one V(4), and one Zn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(2), and one Zn(2) atom. In the fifth O site, O(5) is bonded to one Mg(1), one V(3), one V(4), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OMgV2Zn trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one V(3), one V(4), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OMgV2Zn tetrahedra. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Mg(1), one V(2), one V(3), and one Zn(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(4), and one Zn(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(4), and one Zn(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one V(3), and one Zn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4Zn2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.158
_cell_length_b   5.256
_cell_length_c   7.396
_cell_angle_alpha   90.038
_cell_angle_beta   89.224
_cell_angle_gamma   89.907
_symmetry_Int_Tables_number   1
_cell_volume   200.503
_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  0.006  0.929  0.275  1.0
  V  V1  1  0.524  0.028  0.008  1.0
  V  V2  1  0.015  0.517  0.997  1.0
  V  V3  1  0.027  0.479  0.507  1.0
  V  V4  1  0.512  0.986  0.516  1.0
  Zn  Zn5  1  0.520  0.466  0.274  1.0
  Zn  Zn6  1  0.005  0.018  0.751  1.0
  O  O7  1  0.835  0.198  0.446  1.0
  O  O8  1  0.344  0.290  0.535  1.0
  O  O9  1  0.716  0.658  0.065  1.0
  O  O10  1  0.181  0.802  0.944  1.0
  O  O11  1  0.180  0.804  0.556  1.0
  O  O12  1  0.715  0.704  0.437  1.0
  O  O13  1  0.346  0.293  0.961  1.0
  O  O14  1  0.830  0.159  0.075  1.0
  O  O15  1  0.140  0.531  0.245  1.0
  O  O16  1  0.624  0.954  0.765  1.0
  O  O17  1  0.396  0.002  0.243  1.0
  O  O18  1  0.954  0.407  0.768  1.0
[/CIF]
.