The material described by MgV4(CuO4)3 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MgO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the fourth V site, V(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra 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 faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), one V(3), and one Cu(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(3), and one Cu(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 Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), one V(4), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), one V(4), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(4), and one Cu(3) atom. is represented by the CIF card [CIF]
data_MgV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.378
_cell_length_b   6.367
_cell_length_c   6.380
_cell_angle_alpha   109.650
_cell_angle_beta   109.396
_cell_angle_gamma   109.429
_symmetry_Int_Tables_number   1
_cell_volume   199.275
_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  1.000  1.000  1.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  V  V2  1  1.000  0.500  1.000  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.500  0.000  1.000  1.0
  Cu  Cu5  1  1.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.124  0.817  0.293  1.0
  O  O9  1  0.823  0.698  0.527  1.0
  O  O10  1  0.300  0.474  0.177  1.0
  O  O11  1  0.184  0.706  0.878  1.0
  O  O12  1  0.700  0.526  0.823  1.0
  O  O13  1  0.177  0.301  0.473  1.0
  O  O14  1  0.691  0.876  0.172  1.0
  O  O15  1  0.309  0.124  0.828  1.0
  O  O16  1  0.816  0.294  0.122  1.0
  O  O17  1  0.519  0.825  0.701  1.0
  O  O18  1  0.481  0.175  0.299  1.0
  O  O19  1  0.876  0.183  0.707  1.0
[/CIF]
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The material described by MgV4(CuO4)3 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MgO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the fourth V site, V(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra 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 faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), one V(3), and one Cu(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(3), and one Cu(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 Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), one V(4), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), one V(4), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(4), and one Cu(3) atom. is represented by the CIF card [CIF]
data_MgV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.378
_cell_length_b   6.367
_cell_length_c   6.380
_cell_angle_alpha   109.650
_cell_angle_beta   109.396
_cell_angle_gamma   109.429
_symmetry_Int_Tables_number   1
_cell_volume   199.275
_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  1.000  1.000  1.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  V  V2  1  1.000  0.500  1.000  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.500  0.000  1.000  1.0
  Cu  Cu5  1  1.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.124  0.817  0.293  1.0
  O  O9  1  0.823  0.698  0.527  1.0
  O  O10  1  0.300  0.474  0.177  1.0
  O  O11  1  0.184  0.706  0.878  1.0
  O  O12  1  0.700  0.526  0.823  1.0
  O  O13  1  0.177  0.301  0.473  1.0
  O  O14  1  0.691  0.876  0.172  1.0
  O  O15  1  0.309  0.124  0.828  1.0
  O  O16  1  0.816  0.294  0.122  1.0
  O  O17  1  0.519  0.825  0.701  1.0
  O  O18  1  0.481  0.175  0.299  1.0
  O  O19  1  0.876  0.183  0.707  1.0
[/CIF]
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