The material structure described by MgTi3V5O16 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(11), one O(15), one O(16), one O(3), one O(5), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(5)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-57°. 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 TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. 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 TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra,  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 are 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,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. 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 Mg(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. 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 V(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. 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 VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra,  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 47-49°. 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 VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra,  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 13-49°. 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 in a 3-coordinate geometry to one Ti(1), one Ti(2), and one V(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Ti(1), one Ti(2), and one V(2) atom to form a mixture of corner and edge-sharing OMgTi2V trigonal pyramids. In the fourth O site, O(4) is bonded in a 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 rectangular see-saw-like geometry to one Mg(1), one Ti(3), one V(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(3), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Ti(1), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(2), one V(1), and one V(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one V(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one V(5) atom. In the eleventh O site, O(11) is bonded to one Mg(1), one Ti(3), one V(3), and one V(5) atom to form OMgTiV2 trigonal pyramids that share  a cornercorner with one O(3)MgTi2V trigonal pyramid and corners with two equivalent O(16)MgTiV2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a 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 in a distorted T-shaped geometry to one Ti(3), one V(4), and one V(5) atom. 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 see-saw-like geometry to one Mg(1), one V(3), one V(4), and one V(5) atom. In the sixteenth O site, O(16) is bonded to one Mg(1), one Ti(2), one V(2), and one V(3) atom to form distorted OMgTiV2 trigonal pyramids that share  a cornercorner with one O(3)MgTi2V trigonal pyramid, corners with two equivalent O(11)MgTiV2 trigonal pyramids, and  an edgeedge with one O(3)MgTi2V trigonal pyramid. is represented by the CIF card [CIF]
data_MgTi3V5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.970
_cell_length_c   9.320
_cell_angle_alpha   89.131
_cell_angle_beta   89.958
_cell_angle_gamma   120.501
_symmetry_Int_Tables_number   1
_cell_volume   284.722
_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  0.184  0.354  0.950  1.0
  Ti  Ti1  1  0.185  0.858  0.211  1.0
  Ti  Ti2  1  0.123  0.329  0.255  1.0
  Ti  Ti3  1  0.352  0.158  0.694  1.0
  V  V4  1  0.361  0.690  0.491  1.0
  V  V5  1  0.660  0.801  0.200  1.0
  V  V6  1  0.664  0.314  0.983  1.0
  V  V7  1  0.849  0.187  0.697  1.0
  V  V8  1  0.838  0.676  0.720  1.0
  O  O9  1  0.184  0.846  0.598  1.0
  O  O10  1  0.033  0.526  0.355  1.0
  O  O11  1  0.301  0.632  0.108  1.0
  O  O12  1  0.982  0.974  0.317  1.0
  O  O13  1  0.018  0.028  0.810  1.0
  O  O14  1  0.171  0.350  0.597  1.0
  O  O15  1  0.479  0.948  0.326  1.0
  O  O16  1  0.459  0.515  0.343  1.0
  O  O17  1  0.314  0.156  0.097  1.0
  O  O18  1  0.654  0.841  0.597  1.0
  O  O19  1  0.516  0.466  0.842  1.0
  O  O20  1  0.538  0.047  0.822  1.0
  O  O21  1  0.679  0.356  0.599  1.0
  O  O22  1  0.812  0.651  0.106  1.0
  O  O23  1  0.969  0.470  0.839  1.0
  O  O24  1  0.840  0.160  0.102  1.0
[/CIF]
.
The material structure described by MgTi3V5O16 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(11), one O(15), one O(16), one O(3), one O(5), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(5)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-57°. 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 TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. 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 TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra,  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 are 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,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. 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 Mg(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. 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 V(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. 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 VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra,  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 47-49°. 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 VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra,  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 13-49°. 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 in a 3-coordinate geometry to one Ti(1), one Ti(2), and one V(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Ti(1), one Ti(2), and one V(2) atom to form a mixture of corner and edge-sharing OMgTi2V trigonal pyramids. In the fourth O site, O(4) is bonded in a 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 rectangular see-saw-like geometry to one Mg(1), one Ti(3), one V(4), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(3), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Ti(1), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(2), one V(1), and one V(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one V(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one V(5) atom. In the eleventh O site, O(11) is bonded to one Mg(1), one Ti(3), one V(3), and one V(5) atom to form OMgTiV2 trigonal pyramids that share  a cornercorner with one O(3)MgTi2V trigonal pyramid and corners with two equivalent O(16)MgTiV2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a 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 in a distorted T-shaped geometry to one Ti(3), one V(4), and one V(5) atom. 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 see-saw-like geometry to one Mg(1), one V(3), one V(4), and one V(5) atom. In the sixteenth O site, O(16) is bonded to one Mg(1), one Ti(2), one V(2), and one V(3) atom to form distorted OMgTiV2 trigonal pyramids that share  a cornercorner with one O(3)MgTi2V trigonal pyramid, corners with two equivalent O(11)MgTiV2 trigonal pyramids, and  an edgeedge with one O(3)MgTi2V trigonal pyramid. is represented by the CIF card [CIF]
data_MgTi3V5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.970
_cell_length_c   9.320
_cell_angle_alpha   89.131
_cell_angle_beta   89.958
_cell_angle_gamma   120.501
_symmetry_Int_Tables_number   1
_cell_volume   284.722
_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  0.184  0.354  0.950  1.0
  Ti  Ti1  1  0.185  0.858  0.211  1.0
  Ti  Ti2  1  0.123  0.329  0.255  1.0
  Ti  Ti3  1  0.352  0.158  0.694  1.0
  V  V4  1  0.361  0.690  0.491  1.0
  V  V5  1  0.660  0.801  0.200  1.0
  V  V6  1  0.664  0.314  0.983  1.0
  V  V7  1  0.849  0.187  0.697  1.0
  V  V8  1  0.838  0.676  0.720  1.0
  O  O9  1  0.184  0.846  0.598  1.0
  O  O10  1  0.033  0.526  0.355  1.0
  O  O11  1  0.301  0.632  0.108  1.0
  O  O12  1  0.982  0.974  0.317  1.0
  O  O13  1  0.018  0.028  0.810  1.0
  O  O14  1  0.171  0.350  0.597  1.0
  O  O15  1  0.479  0.948  0.326  1.0
  O  O16  1  0.459  0.515  0.343  1.0
  O  O17  1  0.314  0.156  0.097  1.0
  O  O18  1  0.654  0.841  0.597  1.0
  O  O19  1  0.516  0.466  0.842  1.0
  O  O20  1  0.538  0.047  0.822  1.0
  O  O21  1  0.679  0.356  0.599  1.0
  O  O22  1  0.812  0.651  0.106  1.0
  O  O23  1  0.969  0.470  0.839  1.0
  O  O24  1  0.840  0.160  0.102  1.0
[/CIF]
.