The material described by CaTi3V5O16 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form CaO4 tetrahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ca(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Ti site, Ti(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ca(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Ca(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent Ca(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second V site, V(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ca(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the third V site, V(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Ca(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the fifth V site, V(5) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Ca(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3), one V(1), and one V(5) atom. In the second O site, O(2) is bonded to one Ca(1), one Ti(1), one Ti(2), and one V(1) atom to form a mixture of edge and corner-sharing OCaTi2V tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(3), one V(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(3), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded to one Ca(1), one Ti(1), one V(1), and one V(2) atom to form OCaTiV2 tetrahedra that share  a cornercorner with one O(2)CaTi2V tetrahedra,  a cornercorner with one O(13)CaTiV2 tetrahedra,  a cornercorner with one O(8)CaTiV2 tetrahedra,  an edgeedge with one O(2)CaTi2V tetrahedra, and  an edgeedge with one O(8)CaTiV2 tetrahedra. In the eighth O site, O(8) is bonded to one Ca(1), one Ti(2), one V(1), and one V(2) atom to form OCaTiV2 tetrahedra that share  a cornercorner with one O(2)CaTi2V tetrahedra,  a cornercorner with one O(13)CaTiV2 tetrahedra,  a cornercorner with one O(7)CaTiV2 tetrahedra,  an edgeedge with one O(2)CaTi2V tetrahedra, and  an edgeedge with one O(7)CaTiV2 tetrahedra. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one V(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(3), one V(3), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3), one V(3), and one V(4) atom. In the thirteenth O site, O(13) is bonded to one Ca(1), one Ti(3), one V(4), and one V(5) atom to form distorted OCaTiV2 tetrahedra that share  a cornercorner with one O(2)CaTi2V tetrahedra,  a cornercorner with one O(7)CaTiV2 tetrahedra, and  a cornercorner with one O(8)CaTiV2 tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(2), and one V(3) atom. In the fifteenth O site, O(15) is bonded in a trigonal non-coplanar geometry to one V(3), one V(4), and one V(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(2), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_CaTi3V5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.036
_cell_length_b   6.052
_cell_length_c   9.417
_cell_angle_alpha   90.833
_cell_angle_beta   89.615
_cell_angle_gamma   120.449
_symmetry_Int_Tables_number   1
_cell_volume   296.497
_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  0.688  0.349  0.371  1.0
  Ti  Ti1  1  0.198  0.848  0.187  1.0
  Ti  Ti2  1  0.180  0.342  0.185  1.0
  Ti  Ti3  1  0.326  0.123  0.712  1.0
  V  V4  1  0.349  0.679  0.486  1.0
  V  V5  1  0.691  0.838  0.198  1.0
  V  V6  1  0.690  0.344  0.972  1.0
  V  V7  1  0.863  0.191  0.699  1.0
  V  V8  1  0.799  0.663  0.720  1.0
  O  O9  1  0.165  0.830  0.599  1.0
  O  O10  1  0.085  0.532  0.320  1.0
  O  O11  1  0.351  0.668  0.088  1.0
  O  O12  1  0.026  0.011  0.295  1.0
  O  O13  1  0.004  0.010  0.805  1.0
  O  O14  1  0.157  0.339  0.597  1.0
  O  O15  1  0.484  0.949  0.323  1.0
  O  O16  1  0.502  0.557  0.320  1.0
  O  O17  1  0.369  0.182  0.102  1.0
  O  O18  1  0.667  0.843  0.602  1.0
  O  O19  1  0.530  0.490  0.832  1.0
  O  O20  1  0.528  0.052  0.827  1.0
  O  O21  1  0.661  0.336  0.603  1.0
  O  O22  1  0.853  0.660  0.105  1.0
  O  O23  1  0.955  0.486  0.827  1.0
  O  O24  1  0.846  0.166  0.101  1.0
[/CIF]
.
The material described by CaTi3V5O16 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form CaO4 tetrahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ca(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Ti site, Ti(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ca(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Ca(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent Ca(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second V site, V(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ca(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the third V site, V(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Ca(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the fifth V site, V(5) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Ca(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3), one V(1), and one V(5) atom. In the second O site, O(2) is bonded to one Ca(1), one Ti(1), one Ti(2), and one V(1) atom to form a mixture of edge and corner-sharing OCaTi2V tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(3), one V(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(3), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded to one Ca(1), one Ti(1), one V(1), and one V(2) atom to form OCaTiV2 tetrahedra that share  a cornercorner with one O(2)CaTi2V tetrahedra,  a cornercorner with one O(13)CaTiV2 tetrahedra,  a cornercorner with one O(8)CaTiV2 tetrahedra,  an edgeedge with one O(2)CaTi2V tetrahedra, and  an edgeedge with one O(8)CaTiV2 tetrahedra. In the eighth O site, O(8) is bonded to one Ca(1), one Ti(2), one V(1), and one V(2) atom to form OCaTiV2 tetrahedra that share  a cornercorner with one O(2)CaTi2V tetrahedra,  a cornercorner with one O(13)CaTiV2 tetrahedra,  a cornercorner with one O(7)CaTiV2 tetrahedra,  an edgeedge with one O(2)CaTi2V tetrahedra, and  an edgeedge with one O(7)CaTiV2 tetrahedra. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one V(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(3), one V(3), and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3), one V(3), and one V(4) atom. In the thirteenth O site, O(13) is bonded to one Ca(1), one Ti(3), one V(4), and one V(5) atom to form distorted OCaTiV2 tetrahedra that share  a cornercorner with one O(2)CaTi2V tetrahedra,  a cornercorner with one O(7)CaTiV2 tetrahedra, and  a cornercorner with one O(8)CaTiV2 tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(1), one V(2), and one V(3) atom. In the fifteenth O site, O(15) is bonded in a trigonal non-coplanar geometry to one V(3), one V(4), and one V(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ti(2), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_CaTi3V5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.036
_cell_length_b   6.052
_cell_length_c   9.417
_cell_angle_alpha   90.833
_cell_angle_beta   89.615
_cell_angle_gamma   120.449
_symmetry_Int_Tables_number   1
_cell_volume   296.497
_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  0.688  0.349  0.371  1.0
  Ti  Ti1  1  0.198  0.848  0.187  1.0
  Ti  Ti2  1  0.180  0.342  0.185  1.0
  Ti  Ti3  1  0.326  0.123  0.712  1.0
  V  V4  1  0.349  0.679  0.486  1.0
  V  V5  1  0.691  0.838  0.198  1.0
  V  V6  1  0.690  0.344  0.972  1.0
  V  V7  1  0.863  0.191  0.699  1.0
  V  V8  1  0.799  0.663  0.720  1.0
  O  O9  1  0.165  0.830  0.599  1.0
  O  O10  1  0.085  0.532  0.320  1.0
  O  O11  1  0.351  0.668  0.088  1.0
  O  O12  1  0.026  0.011  0.295  1.0
  O  O13  1  0.004  0.010  0.805  1.0
  O  O14  1  0.157  0.339  0.597  1.0
  O  O15  1  0.484  0.949  0.323  1.0
  O  O16  1  0.502  0.557  0.320  1.0
  O  O17  1  0.369  0.182  0.102  1.0
  O  O18  1  0.667  0.843  0.602  1.0
  O  O19  1  0.530  0.490  0.832  1.0
  O  O20  1  0.528  0.052  0.827  1.0
  O  O21  1  0.661  0.336  0.603  1.0
  O  O22  1  0.853  0.660  0.105  1.0
  O  O23  1  0.955  0.486  0.827  1.0
  O  O24  1  0.846  0.166  0.101  1.0
[/CIF]
.