The material structure described by MgTi2Nb2(CuO4)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 7-coordinate geometry to one Cu(1), one O(1), one O(10), one O(5), one O(6), one O(8), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. In the second Nb site, Nb(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one O(12), one O(4), one O(5), one O(7), and one O(8) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(2), and one O(3) atom. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(2), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Nb(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(1), one Nb(2), and one Cu(3) atom. In the seventh O site, O(7) is bonded to one Nb(1), one Nb(2), one Cu(1), and one Cu(3) atom to form distorted edge-sharing ONb2Cu2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), one Nb(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(2), and one Cu(2) atom. In the twelfth O site, O(12) is bonded to one Ti(1), one Ti(2), one Cu(1), and one Cu(3) atom to form edge-sharing OTi2Cu2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Nb2(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.990
_cell_length_b   6.592
_cell_length_c   6.608
_cell_angle_alpha   108.656
_cell_angle_beta   111.160
_cell_angle_gamma   110.062
_symmetry_Int_Tables_number   1
_cell_volume   229.991
_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  0.711  0.537  0.124  1.0
  Ti  Ti1  1  0.554  0.999  0.011  1.0
  Ti  Ti2  1  0.026  0.533  0.994  1.0
  Nb  Nb3  1  0.044  0.027  0.560  1.0
  Nb  Nb4  1  0.499  0.477  0.484  1.0
  Cu  Cu5  1  0.352  0.515  0.914  1.0
  Cu  Cu6  1  0.517  0.999  0.510  1.0
  Cu  Cu7  1  0.018  0.508  0.508  1.0
  O  O8  1  0.823  0.304  0.140  1.0
  O  O9  1  0.495  0.178  0.315  1.0
  O  O10  1  0.896  0.187  0.701  1.0
  O  O11  1  0.303  0.496  0.203  1.0
  O  O12  1  0.689  0.857  0.176  1.0
  O  O13  1  0.809  0.685  0.495  1.0
  O  O14  1  0.210  0.317  0.518  1.0
  O  O15  1  0.342  0.151  0.846  1.0
  O  O16  1  0.726  0.507  0.818  1.0
  O  O17  1  0.098  0.799  0.308  1.0
  O  O18  1  0.521  0.825  0.705  1.0
  O  O19  1  0.187  0.708  0.879  1.0
[/CIF]
.
The material structure described by MgTi2Nb2(CuO4)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 7-coordinate geometry to one Cu(1), one O(1), one O(10), one O(5), one O(6), one O(8), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. In the second Nb site, Nb(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one O(12), one O(4), one O(5), one O(7), and one O(8) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(2), and one O(3) atom. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(2), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Nb(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(1), one Nb(2), and one Cu(3) atom. In the seventh O site, O(7) is bonded to one Nb(1), one Nb(2), one Cu(1), and one Cu(3) atom to form distorted edge-sharing ONb2Cu2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), one Nb(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(2), and one Cu(2) atom. In the twelfth O site, O(12) is bonded to one Ti(1), one Ti(2), one Cu(1), and one Cu(3) atom to form edge-sharing OTi2Cu2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Nb2(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.990
_cell_length_b   6.592
_cell_length_c   6.608
_cell_angle_alpha   108.656
_cell_angle_beta   111.160
_cell_angle_gamma   110.062
_symmetry_Int_Tables_number   1
_cell_volume   229.991
_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  0.711  0.537  0.124  1.0
  Ti  Ti1  1  0.554  0.999  0.011  1.0
  Ti  Ti2  1  0.026  0.533  0.994  1.0
  Nb  Nb3  1  0.044  0.027  0.560  1.0
  Nb  Nb4  1  0.499  0.477  0.484  1.0
  Cu  Cu5  1  0.352  0.515  0.914  1.0
  Cu  Cu6  1  0.517  0.999  0.510  1.0
  Cu  Cu7  1  0.018  0.508  0.508  1.0
  O  O8  1  0.823  0.304  0.140  1.0
  O  O9  1  0.495  0.178  0.315  1.0
  O  O10  1  0.896  0.187  0.701  1.0
  O  O11  1  0.303  0.496  0.203  1.0
  O  O12  1  0.689  0.857  0.176  1.0
  O  O13  1  0.809  0.685  0.495  1.0
  O  O14  1  0.210  0.317  0.518  1.0
  O  O15  1  0.342  0.151  0.846  1.0
  O  O16  1  0.726  0.507  0.818  1.0
  O  O17  1  0.098  0.799  0.308  1.0
  O  O18  1  0.521  0.825  0.705  1.0
  O  O19  1  0.187  0.708  0.879  1.0
[/CIF]
.