The crystal structure described by MgV4(CoO6)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-69°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Mg(1), one V(2), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OMgVCo2 tetrahedra. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(CoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   6.898
_cell_length_c   5.759
_cell_angle_alpha   73.442
_cell_angle_beta   106.558
_cell_angle_gamma   99.932
_symmetry_Int_Tables_number   1
_cell_volume   250.527
_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  0.279  0.279  0.250  1.0
  V  V1  1  0.197  0.617  0.758  1.0
  V  V2  1  0.391  0.819  0.249  1.0
  V  V3  1  0.617  0.197  0.742  1.0
  V  V4  1  0.819  0.391  0.251  1.0
  Co  Co5  1  0.079  0.079  0.750  1.0
  Co  Co6  1  0.920  0.920  0.250  1.0
  O  O7  1  0.031  0.803  0.650  1.0
  O  O8  1  0.083  0.372  0.778  1.0
  O  O9  1  0.207  0.005  0.154  1.0
  O  O10  1  0.365  0.661  0.569  1.0
  O  O11  1  0.372  0.083  0.722  1.0
  O  O12  1  0.316  0.594  0.089  1.0
  O  O13  1  0.661  0.365  0.931  1.0
  O  O14  1  0.637  0.910  0.277  1.0
  O  O15  1  0.594  0.316  0.411  1.0
  O  O16  1  0.803  0.031  0.850  1.0
  O  O17  1  0.910  0.637  0.223  1.0
  O  O18  1  0.005  0.207  0.346  1.0
[/CIF]
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The crystal structure described by MgV4(CoO6)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-69°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Mg(1), one V(2), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OMgVCo2 tetrahedra. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(CoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   6.898
_cell_length_c   5.759
_cell_angle_alpha   73.442
_cell_angle_beta   106.558
_cell_angle_gamma   99.932
_symmetry_Int_Tables_number   1
_cell_volume   250.527
_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  0.279  0.279  0.250  1.0
  V  V1  1  0.197  0.617  0.758  1.0
  V  V2  1  0.391  0.819  0.249  1.0
  V  V3  1  0.617  0.197  0.742  1.0
  V  V4  1  0.819  0.391  0.251  1.0
  Co  Co5  1  0.079  0.079  0.750  1.0
  Co  Co6  1  0.920  0.920  0.250  1.0
  O  O7  1  0.031  0.803  0.650  1.0
  O  O8  1  0.083  0.372  0.778  1.0
  O  O9  1  0.207  0.005  0.154  1.0
  O  O10  1  0.365  0.661  0.569  1.0
  O  O11  1  0.372  0.083  0.722  1.0
  O  O12  1  0.316  0.594  0.089  1.0
  O  O13  1  0.661  0.365  0.931  1.0
  O  O14  1  0.637  0.910  0.277  1.0
  O  O15  1  0.594  0.316  0.411  1.0
  O  O16  1  0.803  0.031  0.850  1.0
  O  O17  1  0.910  0.637  0.223  1.0
  O  O18  1  0.005  0.207  0.346  1.0
[/CIF]
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