The crystal structure described by MgTi2(SiO3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent Si(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mg(1)O6 pentagonal pyramids, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-61°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 31-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. is represented by the CIF card [CIF]
data_MgTi2(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.636
_cell_length_b   6.636
_cell_length_c   5.356
_cell_angle_alpha   74.909
_cell_angle_beta   105.091
_cell_angle_gamma   97.110
_symmetry_Int_Tables_number   1
_cell_volume   219.452
_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  0.723  0.723  0.750  1.0
  Ti  Ti1  1  0.101  0.101  0.750  1.0
  Ti  Ti2  1  0.919  0.919  0.250  1.0
  Si  Si3  1  0.206  0.611  0.778  1.0
  Si  Si4  1  0.387  0.792  0.271  1.0
  Si  Si5  1  0.611  0.206  0.722  1.0
  Si  Si6  1  0.792  0.387  0.229  1.0
  O  O7  1  0.024  0.786  0.666  1.0
  O  O8  1  0.203  0.958  0.154  1.0
  O  O9  1  0.102  0.379  0.789  1.0
  O  O10  1  0.373  0.666  0.581  1.0
  O  O11  1  0.633  0.870  0.343  1.0
  O  O12  1  0.350  0.638  0.067  1.0
  O  O13  1  0.666  0.373  0.919  1.0
  O  O14  1  0.379  0.102  0.711  1.0
  O  O15  1  0.638  0.350  0.433  1.0
  O  O16  1  0.870  0.633  0.157  1.0
  O  O17  1  0.786  0.024  0.834  1.0
  O  O18  1  0.958  0.203  0.346  1.0
[/CIF]
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The crystal structure described by MgTi2(SiO3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent Si(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Si(2)O4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mg(1)O6 pentagonal pyramids, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-61°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 31-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. is represented by the CIF card [CIF]
data_MgTi2(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.636
_cell_length_b   6.636
_cell_length_c   5.356
_cell_angle_alpha   74.909
_cell_angle_beta   105.091
_cell_angle_gamma   97.110
_symmetry_Int_Tables_number   1
_cell_volume   219.452
_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  0.723  0.723  0.750  1.0
  Ti  Ti1  1  0.101  0.101  0.750  1.0
  Ti  Ti2  1  0.919  0.919  0.250  1.0
  Si  Si3  1  0.206  0.611  0.778  1.0
  Si  Si4  1  0.387  0.792  0.271  1.0
  Si  Si5  1  0.611  0.206  0.722  1.0
  Si  Si6  1  0.792  0.387  0.229  1.0
  O  O7  1  0.024  0.786  0.666  1.0
  O  O8  1  0.203  0.958  0.154  1.0
  O  O9  1  0.102  0.379  0.789  1.0
  O  O10  1  0.373  0.666  0.581  1.0
  O  O11  1  0.633  0.870  0.343  1.0
  O  O12  1  0.350  0.638  0.067  1.0
  O  O13  1  0.666  0.373  0.919  1.0
  O  O14  1  0.379  0.102  0.711  1.0
  O  O15  1  0.638  0.350  0.433  1.0
  O  O16  1  0.870  0.633  0.157  1.0
  O  O17  1  0.786  0.024  0.834  1.0
  O  O18  1  0.958  0.203  0.346  1.0
[/CIF]
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