The compound described by MgV5CuO12 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(7), and one O(8) atom. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-65°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-66°. In the fourth V site, V(4) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-65°. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-67°. Cu(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form distorted CuO6 octahedra that share  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), one V(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMgV2Cu trigonal pyramids. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one Cu(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(4), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the tenth O site, O(10) is bonded to one Mg(1), one V(1), one V(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMgV2Cu trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(5), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgV5CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.980
_cell_length_b   7.003
_cell_length_c   5.704
_cell_angle_alpha   72.028
_cell_angle_beta   108.163
_cell_angle_gamma   101.111
_symmetry_Int_Tables_number   1
_cell_volume   250.538
_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  0.741  0.739  0.753  1.0
  V  V1  1  0.923  0.923  0.250  1.0
  V  V2  1  0.191  0.601  0.778  1.0
  V  V3  1  0.386  0.807  0.281  1.0
  V  V4  1  0.599  0.190  0.720  1.0
  V  V5  1  0.807  0.386  0.220  1.0
  Cu  Cu6  1  0.100  0.101  0.754  1.0
  O  O7  1  0.998  0.788  0.629  1.0
  O  O8  1  0.068  0.382  0.714  1.0
  O  O9  1  0.203  0.972  0.183  1.0
  O  O10  1  0.410  0.688  0.616  1.0
  O  O11  1  0.379  0.066  0.781  1.0
  O  O12  1  0.311  0.622  0.111  1.0
  O  O13  1  0.687  0.406  0.886  1.0
  O  O14  1  0.642  0.894  0.319  1.0
  O  O15  1  0.621  0.311  0.388  1.0
  O  O16  1  0.790  1.000  0.869  1.0
  O  O17  1  0.891  0.643  0.177  1.0
  O  O18  1  0.972  0.203  0.317  1.0
[/CIF]
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The compound described by MgV5CuO12 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(7), and one O(8) atom. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(2)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, corners with two equivalent V(5)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-65°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-66°. In the fourth V site, V(4) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-65°. In the fifth V site, V(5) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-67°. Cu(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form distorted CuO6 octahedra that share  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(5)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), one V(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMgV2Cu trigonal pyramids. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one Cu(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(4), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the tenth O site, O(10) is bonded to one Mg(1), one V(1), one V(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMgV2Cu trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(5), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgV5CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.980
_cell_length_b   7.003
_cell_length_c   5.704
_cell_angle_alpha   72.028
_cell_angle_beta   108.163
_cell_angle_gamma   101.111
_symmetry_Int_Tables_number   1
_cell_volume   250.538
_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  0.741  0.739  0.753  1.0
  V  V1  1  0.923  0.923  0.250  1.0
  V  V2  1  0.191  0.601  0.778  1.0
  V  V3  1  0.386  0.807  0.281  1.0
  V  V4  1  0.599  0.190  0.720  1.0
  V  V5  1  0.807  0.386  0.220  1.0
  Cu  Cu6  1  0.100  0.101  0.754  1.0
  O  O7  1  0.998  0.788  0.629  1.0
  O  O8  1  0.068  0.382  0.714  1.0
  O  O9  1  0.203  0.972  0.183  1.0
  O  O10  1  0.410  0.688  0.616  1.0
  O  O11  1  0.379  0.066  0.781  1.0
  O  O12  1  0.311  0.622  0.111  1.0
  O  O13  1  0.687  0.406  0.886  1.0
  O  O14  1  0.642  0.894  0.319  1.0
  O  O15  1  0.621  0.311  0.388  1.0
  O  O16  1  0.790  1.000  0.869  1.0
  O  O17  1  0.891  0.643  0.177  1.0
  O  O18  1  0.972  0.203  0.317  1.0
[/CIF]
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