The compound described by MgV2(CuO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of face and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of distorted face and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six 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 corner and edge-sharing OMgV2Cu tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one Cu(1) atom. In the third O site, O(3) is bonded to one Mg(1), one V(1), one V(2), and one Cu(1) atom to form a mixture of corner and edge-sharing OMgV2Cu tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one V(1), one V(2), and one Cu(2) atom to form a mixture of corner and edge-sharing OMgV2Cu tetrahedra. In the fifth O site, O(5) is bonded to one Mg(1), one V(1), one V(2), and one Cu(2) atom to form a mixture of corner and edge-sharing OMgV2Cu tetrahedra. In the sixth O site, O(6) is bonded to one Mg(1), one V(1), one V(2), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OMgV2Cu tetrahedra. is represented by the CIF card [CIF]
data_MgV2(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.901
_cell_length_b   5.750
_cell_length_c   5.801
_cell_angle_alpha   53.875
_cell_angle_beta   54.073
_cell_angle_gamma   52.305
_symmetry_Int_Tables_number   1
_cell_volume   117.666
_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  0.707  0.714  0.720  1.0
  V  V1  1  0.509  0.522  0.540  1.0
  V  V2  1  0.328  0.365  0.322  1.0
  Cu  Cu3  1  0.966  0.915  0.930  1.0
  Cu  Cu4  1  0.088  0.128  0.115  1.0
  O  O5  1  0.344  0.922  0.561  1.0
  O  O6  1  0.936  0.555  0.325  1.0
  O  O7  1  0.592  0.314  0.922  1.0
  O  O8  1  0.700  0.150  0.454  1.0
  O  O9  1  0.439  0.717  0.148  1.0
  O  O10  1  0.141  0.460  0.713  1.0
[/CIF]
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The compound described by MgV2(CuO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of face and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of distorted face and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six 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 corner and edge-sharing OMgV2Cu tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one Cu(1) atom. In the third O site, O(3) is bonded to one Mg(1), one V(1), one V(2), and one Cu(1) atom to form a mixture of corner and edge-sharing OMgV2Cu tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one V(1), one V(2), and one Cu(2) atom to form a mixture of corner and edge-sharing OMgV2Cu tetrahedra. In the fifth O site, O(5) is bonded to one Mg(1), one V(1), one V(2), and one Cu(2) atom to form a mixture of corner and edge-sharing OMgV2Cu tetrahedra. In the sixth O site, O(6) is bonded to one Mg(1), one V(1), one V(2), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OMgV2Cu tetrahedra. is represented by the CIF card [CIF]
data_MgV2(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.901
_cell_length_b   5.750
_cell_length_c   5.801
_cell_angle_alpha   53.875
_cell_angle_beta   54.073
_cell_angle_gamma   52.305
_symmetry_Int_Tables_number   1
_cell_volume   117.666
_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  0.707  0.714  0.720  1.0
  V  V1  1  0.509  0.522  0.540  1.0
  V  V2  1  0.328  0.365  0.322  1.0
  Cu  Cu3  1  0.966  0.915  0.930  1.0
  Cu  Cu4  1  0.088  0.128  0.115  1.0
  O  O5  1  0.344  0.922  0.561  1.0
  O  O6  1  0.936  0.555  0.325  1.0
  O  O7  1  0.592  0.314  0.922  1.0
  O  O8  1  0.700  0.150  0.454  1.0
  O  O9  1  0.439  0.717  0.148  1.0
  O  O10  1  0.141  0.460  0.713  1.0
[/CIF]
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