The compound described by Ca3V6(FeO6)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Ca(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the second Ca site, Ca(2) is bonded to one O(11), one O(2), one O(5), one O(6), and one O(7) atom to form distorted CaO5 trigonal bipyramids that share  a cornercorner with one Ca(1)O6 octahedra,  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. The corner-sharing octahedral tilt angles are 59°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Ca(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-62°. In the second V site, V(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Ca(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-57°. In the third V site, V(3) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Ca(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-62°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Ca(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), and two equivalent O(8) 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 Ca(2)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one V(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one V(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(3), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ca(2), one V(1), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(1), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3V6(FeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   8.631
_cell_length_c   10.102
_cell_angle_alpha   105.792
_cell_angle_beta   106.090
_cell_angle_gamma   103.938
_symmetry_Int_Tables_number   1
_cell_volume   521.129
_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
  Ca  Ca0  1  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.291  0.306  0.796  1.0
  Ca  Ca2  1  0.709  0.694  0.204  1.0
  V  V3  1  0.787  0.336  0.739  1.0
  V  V4  1  0.213  0.664  0.261  1.0
  V  V5  1  0.888  0.905  0.666  1.0
  V  V6  1  0.397  0.744  0.864  1.0
  V  V7  1  0.112  0.095  0.334  1.0
  V  V8  1  0.603  0.256  0.136  1.0
  Fe  Fe9  1  0.375  0.956  0.601  1.0
  Fe  Fe10  1  0.625  0.044  0.399  1.0
  Fe  Fe11  1  0.047  0.210  0.028  1.0
  Fe  Fe12  1  0.953  0.790  0.972  1.0
  O  O13  1  0.842  0.699  0.581  1.0
  O  O14  1  0.158  0.301  0.419  1.0
  O  O15  1  0.253  0.537  0.737  1.0
  O  O16  1  0.747  0.463  0.263  1.0
  O  O17  1  0.793  0.284  0.558  1.0
  O  O18  1  0.207  0.716  0.442  1.0
  O  O19  1  0.665  0.961  0.575  1.0
  O  O20  1  0.335  0.039  0.425  1.0
  O  O21  1  0.644  0.744  0.981  1.0
  O  O22  1  0.356  0.256  0.019  1.0
  O  O23  1  0.462  0.787  0.273  1.0
  O  O24  1  0.538  0.213  0.727  1.0
  O  O25  1  0.125  0.017  0.649  1.0
  O  O26  1  0.072  0.054  0.143  1.0
  O  O27  1  0.928  0.946  0.857  1.0
  O  O28  1  0.568  0.129  0.240  1.0
  O  O29  1  0.432  0.871  0.760  1.0
  O  O30  1  0.178  0.453  0.181  1.0
  O  O31  1  0.822  0.547  0.819  1.0
  O  O32  1  0.986  0.281  0.850  1.0
  O  O33  1  0.014  0.719  0.150  1.0
  O  O34  1  0.237  0.797  0.961  1.0
  O  O35  1  0.763  0.203  0.039  1.0
  O  O36  1  0.875  0.983  0.351  1.0
[/CIF]
.
The compound described by Ca3V6(FeO6)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Ca(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the second Ca site, Ca(2) is bonded to one O(11), one O(2), one O(5), one O(6), and one O(7) atom to form distorted CaO5 trigonal bipyramids that share  a cornercorner with one Ca(1)O6 octahedra,  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. The corner-sharing octahedral tilt angles are 59°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Ca(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-62°. In the second V site, V(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Ca(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-57°. In the third V site, V(3) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Ca(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-62°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Ca(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), and two equivalent O(8) 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 Ca(2)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one V(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one V(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(3), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ca(2), one V(1), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(1), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3V6(FeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   8.631
_cell_length_c   10.102
_cell_angle_alpha   105.792
_cell_angle_beta   106.090
_cell_angle_gamma   103.938
_symmetry_Int_Tables_number   1
_cell_volume   521.129
_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
  Ca  Ca0  1  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.291  0.306  0.796  1.0
  Ca  Ca2  1  0.709  0.694  0.204  1.0
  V  V3  1  0.787  0.336  0.739  1.0
  V  V4  1  0.213  0.664  0.261  1.0
  V  V5  1  0.888  0.905  0.666  1.0
  V  V6  1  0.397  0.744  0.864  1.0
  V  V7  1  0.112  0.095  0.334  1.0
  V  V8  1  0.603  0.256  0.136  1.0
  Fe  Fe9  1  0.375  0.956  0.601  1.0
  Fe  Fe10  1  0.625  0.044  0.399  1.0
  Fe  Fe11  1  0.047  0.210  0.028  1.0
  Fe  Fe12  1  0.953  0.790  0.972  1.0
  O  O13  1  0.842  0.699  0.581  1.0
  O  O14  1  0.158  0.301  0.419  1.0
  O  O15  1  0.253  0.537  0.737  1.0
  O  O16  1  0.747  0.463  0.263  1.0
  O  O17  1  0.793  0.284  0.558  1.0
  O  O18  1  0.207  0.716  0.442  1.0
  O  O19  1  0.665  0.961  0.575  1.0
  O  O20  1  0.335  0.039  0.425  1.0
  O  O21  1  0.644  0.744  0.981  1.0
  O  O22  1  0.356  0.256  0.019  1.0
  O  O23  1  0.462  0.787  0.273  1.0
  O  O24  1  0.538  0.213  0.727  1.0
  O  O25  1  0.125  0.017  0.649  1.0
  O  O26  1  0.072  0.054  0.143  1.0
  O  O27  1  0.928  0.946  0.857  1.0
  O  O28  1  0.568  0.129  0.240  1.0
  O  O29  1  0.432  0.871  0.760  1.0
  O  O30  1  0.178  0.453  0.181  1.0
  O  O31  1  0.822  0.547  0.819  1.0
  O  O32  1  0.986  0.281  0.850  1.0
  O  O33  1  0.014  0.719  0.150  1.0
  O  O34  1  0.237  0.797  0.961  1.0
  O  O35  1  0.763  0.203  0.039  1.0
  O  O36  1  0.875  0.983  0.351  1.0
[/CIF]
.