The compound described by V3CuO8 crystallizes in the monoclinic Cm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 27°. Cu(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to one V(1), one V(3), and two equivalent Cu(1) atoms to form OV2Cu2 tetrahedra that share corners with two equivalent O(2)V2Cu2 tetrahedra and edges with two equivalent O(7)V3Cu trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one V(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded to one V(2), two equivalent V(3), and one Cu(1) atom to form distorted OV3Cu trigonal pyramids that share corners with two equivalent O(7)V3Cu trigonal pyramids and edges with two equivalent O(2)V2Cu2 tetrahedra. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to two equivalent V(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_V3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.243
_cell_length_b   6.243
_cell_length_c   6.718
_cell_angle_alpha   74.295
_cell_angle_beta   105.705
_cell_angle_gamma   145.027
_symmetry_Int_Tables_number   1
_cell_volume   143.909
_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
  V  V0  1  0.396  0.604  0.262  1.0
  V  V1  1  0.607  0.393  0.727  1.0
  V  V2  1  0.302  0.698  0.689  1.0
  Cu  Cu3  1  0.701  0.299  0.298  1.0
  O  O4  1  0.132  0.868  0.684  1.0
  O  O5  1  0.247  0.753  0.369  1.0
  O  O6  1  0.360  0.640  0.996  1.0
  O  O7  1  0.446  0.554  0.655  1.0
  O  O8  1  0.546  0.454  0.352  1.0
  O  O9  1  0.631  0.369  0.979  1.0
  O  O10  1  0.764  0.236  0.690  1.0
  O  O11  1  0.867  0.133  0.298  1.0
[/CIF]
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The compound described by V3CuO8 crystallizes in the monoclinic Cm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 27°. Cu(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to one V(1), one V(3), and two equivalent Cu(1) atoms to form OV2Cu2 tetrahedra that share corners with two equivalent O(2)V2Cu2 tetrahedra and edges with two equivalent O(7)V3Cu trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one V(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded to one V(2), two equivalent V(3), and one Cu(1) atom to form distorted OV3Cu trigonal pyramids that share corners with two equivalent O(7)V3Cu trigonal pyramids and edges with two equivalent O(2)V2Cu2 tetrahedra. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to two equivalent V(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_V3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.243
_cell_length_b   6.243
_cell_length_c   6.718
_cell_angle_alpha   74.295
_cell_angle_beta   105.705
_cell_angle_gamma   145.027
_symmetry_Int_Tables_number   1
_cell_volume   143.909
_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
  V  V0  1  0.396  0.604  0.262  1.0
  V  V1  1  0.607  0.393  0.727  1.0
  V  V2  1  0.302  0.698  0.689  1.0
  Cu  Cu3  1  0.701  0.299  0.298  1.0
  O  O4  1  0.132  0.868  0.684  1.0
  O  O5  1  0.247  0.753  0.369  1.0
  O  O6  1  0.360  0.640  0.996  1.0
  O  O7  1  0.446  0.554  0.655  1.0
  O  O8  1  0.546  0.454  0.352  1.0
  O  O9  1  0.631  0.369  0.979  1.0
  O  O10  1  0.764  0.236  0.690  1.0
  O  O11  1  0.867  0.133  0.298  1.0
[/CIF]
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