The material described by Cu3Fe4(VO4)6 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-50°. In the second V site, V(2) is bonded to one O(1), one O(10), one O(12), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-57°. In the third V site, V(3) is bonded to one O(11), one O(4), one O(5), and one O(9) atom to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), one O(9), and two equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(10) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(8) and two equivalent O(9) atoms. In the second Cu site, Cu(2) is bonded to one O(11), one O(12), one O(3), one O(4), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one V(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one Cu(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(2), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one V(3), one Fe(1), and one Cu(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(2) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(1), and one Cu(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_V6Fe4(CuO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.666
_cell_length_b   8.156
_cell_length_c   9.954
_cell_angle_alpha   106.781
_cell_angle_beta   103.044
_cell_angle_gamma   102.477
_symmetry_Int_Tables_number   1
_cell_volume   481.274
_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  0.586  0.266  0.123  1.0
  V  V1  1  0.113  0.108  0.339  1.0
  V  V2  1  0.216  0.655  0.266  1.0
  V  V3  1  0.414  0.734  0.877  1.0
  V  V4  1  0.784  0.345  0.734  1.0
  V  V5  1  0.887  0.892  0.661  1.0
  Fe  Fe6  1  0.378  0.949  0.607  1.0
  Fe  Fe7  1  0.622  0.051  0.393  1.0
  Fe  Fe8  1  0.961  0.800  0.990  1.0
  Fe  Fe9  1  0.039  0.200  0.010  1.0
  Cu  Cu10  1  0.000  0.500  0.500  1.0
  Cu  Cu11  1  0.717  0.710  0.201  1.0
  Cu  Cu12  1  0.283  0.290  0.799  1.0
  O  O13  1  0.333  0.039  0.428  1.0
  O  O14  1  0.438  0.853  0.759  1.0
  O  O15  1  0.307  0.511  0.767  1.0
  O  O16  1  0.996  0.284  0.834  1.0
  O  O17  1  0.825  0.564  0.823  1.0
  O  O18  1  0.004  0.716  0.166  1.0
  O  O19  1  0.335  0.225  0.988  1.0
  O  O20  1  0.562  0.147  0.241  1.0
  O  O21  1  0.693  0.489  0.233  1.0
  O  O22  1  0.241  0.795  0.973  1.0
  O  O23  1  0.135  0.325  0.424  1.0
  O  O24  1  0.799  0.310  0.551  1.0
  O  O25  1  0.080  0.061  0.148  1.0
  O  O26  1  0.665  0.775  0.012  1.0
  O  O27  1  0.175  0.436  0.177  1.0
  O  O28  1  0.865  0.675  0.576  1.0
  O  O29  1  0.920  0.939  0.852  1.0
  O  O30  1  0.474  0.771  0.265  1.0
  O  O31  1  0.667  0.961  0.572  1.0
  O  O32  1  0.759  0.205  0.027  1.0
  O  O33  1  0.876  0.983  0.351  1.0
  O  O34  1  0.526  0.229  0.735  1.0
  O  O35  1  0.201  0.690  0.449  1.0
  O  O36  1  0.124  0.017  0.649  1.0
[/CIF]
.
The material described by Cu3Fe4(VO4)6 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-50°. In the second V site, V(2) is bonded to one O(1), one O(10), one O(12), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-57°. In the third V site, V(3) is bonded to one O(11), one O(4), one O(5), and one O(9) atom to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), one O(9), and two equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(10) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(8) and two equivalent O(9) atoms. In the second Cu site, Cu(2) is bonded to one O(11), one O(12), one O(3), one O(4), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one V(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one Cu(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(2), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(2), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one V(3), one Fe(1), and one Cu(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(2) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(1), and one Cu(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one V(2), one Fe(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_V6Fe4(CuO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.666
_cell_length_b   8.156
_cell_length_c   9.954
_cell_angle_alpha   106.781
_cell_angle_beta   103.044
_cell_angle_gamma   102.477
_symmetry_Int_Tables_number   1
_cell_volume   481.274
_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  0.586  0.266  0.123  1.0
  V  V1  1  0.113  0.108  0.339  1.0
  V  V2  1  0.216  0.655  0.266  1.0
  V  V3  1  0.414  0.734  0.877  1.0
  V  V4  1  0.784  0.345  0.734  1.0
  V  V5  1  0.887  0.892  0.661  1.0
  Fe  Fe6  1  0.378  0.949  0.607  1.0
  Fe  Fe7  1  0.622  0.051  0.393  1.0
  Fe  Fe8  1  0.961  0.800  0.990  1.0
  Fe  Fe9  1  0.039  0.200  0.010  1.0
  Cu  Cu10  1  0.000  0.500  0.500  1.0
  Cu  Cu11  1  0.717  0.710  0.201  1.0
  Cu  Cu12  1  0.283  0.290  0.799  1.0
  O  O13  1  0.333  0.039  0.428  1.0
  O  O14  1  0.438  0.853  0.759  1.0
  O  O15  1  0.307  0.511  0.767  1.0
  O  O16  1  0.996  0.284  0.834  1.0
  O  O17  1  0.825  0.564  0.823  1.0
  O  O18  1  0.004  0.716  0.166  1.0
  O  O19  1  0.335  0.225  0.988  1.0
  O  O20  1  0.562  0.147  0.241  1.0
  O  O21  1  0.693  0.489  0.233  1.0
  O  O22  1  0.241  0.795  0.973  1.0
  O  O23  1  0.135  0.325  0.424  1.0
  O  O24  1  0.799  0.310  0.551  1.0
  O  O25  1  0.080  0.061  0.148  1.0
  O  O26  1  0.665  0.775  0.012  1.0
  O  O27  1  0.175  0.436  0.177  1.0
  O  O28  1  0.865  0.675  0.576  1.0
  O  O29  1  0.920  0.939  0.852  1.0
  O  O30  1  0.474  0.771  0.265  1.0
  O  O31  1  0.667  0.961  0.572  1.0
  O  O32  1  0.759  0.205  0.027  1.0
  O  O33  1  0.876  0.983  0.351  1.0
  O  O34  1  0.526  0.229  0.735  1.0
  O  O35  1  0.201  0.690  0.449  1.0
  O  O36  1  0.124  0.017  0.649  1.0
[/CIF]
.