The crystal structure described by MgSc2Ti2O7 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(7) atom to form MgO5 trigonal bipyramids that share corners with four equivalent Sc(1)O6 octahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid, edges with two equivalent Sc(2)O6 octahedra,  an edgeedge with one Ti(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-60°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted ScO6 octahedra that share corners with two equivalent Ti(1)O5 trigonal bipyramids, corners with two equivalent Ti(2)O5 trigonal bipyramids, corners with four equivalent Mg(1)O5 trigonal bipyramids, edges with three equivalent Sc(2)O6 octahedra,  an edgeedge with one Ti(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(2)O5 trigonal bipyramid. In the second Sc site, Sc(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted ScO6 octahedra that share corners with two equivalent Ti(1)O5 trigonal bipyramids, corners with two equivalent Ti(2)O5 trigonal bipyramids, edges with three equivalent Sc(1)O6 octahedra,  an edgeedge with one Ti(1)O5 trigonal bipyramid,  an edgeedge with one Ti(2)O5 trigonal bipyramid, and edges with two equivalent Mg(1)O5 trigonal bipyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form TiO5 trigonal bipyramids that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  an edgeedge with one Sc(1)O6 octahedra,  an edgeedge with one Sc(2)O6 octahedra,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-56°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form TiO5 trigonal bipyramids that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  an edgeedge with one Sc(1)O6 octahedra,  an edgeedge with one Sc(2)O6 octahedra,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-57°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Ti(1) atom. In the third O site, O(3) is bonded to one Sc(1), one Sc(2), one Ti(1), and one Ti(2) atom to form edge-sharing OSc2Ti2 trigonal pyramids. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to one Sc(1), one Sc(2), one Ti(1), and one Ti(2) atom to form edge-sharing OSc2Ti2 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSc2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.629
_cell_length_b   5.629
_cell_length_c   5.379
_cell_angle_alpha   83.675
_cell_angle_beta   96.400
_cell_angle_gamma   65.670
_symmetry_Int_Tables_number   1
_cell_volume   152.027
_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  0.210  0.213  0.500  1.0
  Sc  Sc1  1  0.684  0.685  1.000  1.0
  Sc  Sc2  1  0.332  0.333  0.000  1.0
  Ti  Ti3  1  0.273  0.722  0.389  1.0
  Ti  Ti4  1  0.721  0.273  0.611  1.0
  O  O5  1  0.064  0.553  0.231  1.0
  O  O6  1  0.403  0.973  0.231  1.0
  O  O7  1  0.434  0.591  0.749  1.0
  O  O8  1  0.002  0.003  0.500  1.0
  O  O9  1  0.591  0.435  0.251  1.0
  O  O10  1  0.552  0.065  0.769  1.0
  O  O11  1  0.971  0.404  0.770  1.0
[/CIF]
.
The crystal structure described by MgSc2Ti2O7 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(7) atom to form MgO5 trigonal bipyramids that share corners with four equivalent Sc(1)O6 octahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid, edges with two equivalent Sc(2)O6 octahedra,  an edgeedge with one Ti(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-60°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted ScO6 octahedra that share corners with two equivalent Ti(1)O5 trigonal bipyramids, corners with two equivalent Ti(2)O5 trigonal bipyramids, corners with four equivalent Mg(1)O5 trigonal bipyramids, edges with three equivalent Sc(2)O6 octahedra,  an edgeedge with one Ti(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(2)O5 trigonal bipyramid. In the second Sc site, Sc(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted ScO6 octahedra that share corners with two equivalent Ti(1)O5 trigonal bipyramids, corners with two equivalent Ti(2)O5 trigonal bipyramids, edges with three equivalent Sc(1)O6 octahedra,  an edgeedge with one Ti(1)O5 trigonal bipyramid,  an edgeedge with one Ti(2)O5 trigonal bipyramid, and edges with two equivalent Mg(1)O5 trigonal bipyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form TiO5 trigonal bipyramids that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid,  a cornercorner with one Ti(2)O5 trigonal bipyramid,  an edgeedge with one Sc(1)O6 octahedra,  an edgeedge with one Sc(2)O6 octahedra,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-56°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form TiO5 trigonal bipyramids that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  an edgeedge with one Sc(1)O6 octahedra,  an edgeedge with one Sc(2)O6 octahedra,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-57°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Ti(1) atom. In the third O site, O(3) is bonded to one Sc(1), one Sc(2), one Ti(1), and one Ti(2) atom to form edge-sharing OSc2Ti2 trigonal pyramids. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to one Sc(1), one Sc(2), one Ti(1), and one Ti(2) atom to form edge-sharing OSc2Ti2 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSc2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.629
_cell_length_b   5.629
_cell_length_c   5.379
_cell_angle_alpha   83.675
_cell_angle_beta   96.400
_cell_angle_gamma   65.670
_symmetry_Int_Tables_number   1
_cell_volume   152.027
_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  0.210  0.213  0.500  1.0
  Sc  Sc1  1  0.684  0.685  1.000  1.0
  Sc  Sc2  1  0.332  0.333  0.000  1.0
  Ti  Ti3  1  0.273  0.722  0.389  1.0
  Ti  Ti4  1  0.721  0.273  0.611  1.0
  O  O5  1  0.064  0.553  0.231  1.0
  O  O6  1  0.403  0.973  0.231  1.0
  O  O7  1  0.434  0.591  0.749  1.0
  O  O8  1  0.002  0.003  0.500  1.0
  O  O9  1  0.591  0.435  0.251  1.0
  O  O10  1  0.552  0.065  0.769  1.0
  O  O11  1  0.971  0.404  0.770  1.0
[/CIF]
.