The material described by MgTiSiO5 crystallizes in the monoclinic Cc space group. Mg(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_MgTiSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.314
_cell_length_b   5.314
_cell_length_c   7.161
_cell_angle_alpha   75.051
_cell_angle_beta   75.051
_cell_angle_gamma   104.076
_symmetry_Int_Tables_number   1
_cell_volume   178.069
_cell_formula_units_Z   2
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  0.833  0.176  0.746  1.0
  Mg  Mg1  1  0.176  0.833  0.246  1.0
  Ti  Ti2  1  0.495  0.509  0.494  1.0
  Ti  Ti3  1  0.509  0.495  0.994  1.0
  Si  Si4  1  0.173  0.827  0.760  1.0
  Si  Si5  1  0.827  0.173  0.260  1.0
  O  O6  1  0.395  0.827  0.884  1.0
  O  O7  1  0.173  0.606  0.637  1.0
  O  O8  1  0.606  0.173  0.137  1.0
  O  O9  1  0.827  0.395  0.384  1.0
  O  O10  1  0.774  0.870  0.422  1.0
  O  O11  1  0.129  0.229  0.100  1.0
  O  O12  1  0.229  0.129  0.600  1.0
  O  O13  1  0.870  0.774  0.922  1.0
  O  O14  1  0.413  0.592  0.261  1.0
  O  O15  1  0.592  0.413  0.761  1.0
[/CIF]
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The material described by MgTiSiO5 crystallizes in the monoclinic Cc space group. Mg(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_MgTiSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.314
_cell_length_b   5.314
_cell_length_c   7.161
_cell_angle_alpha   75.051
_cell_angle_beta   75.051
_cell_angle_gamma   104.076
_symmetry_Int_Tables_number   1
_cell_volume   178.069
_cell_formula_units_Z   2
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  0.833  0.176  0.746  1.0
  Mg  Mg1  1  0.176  0.833  0.246  1.0
  Ti  Ti2  1  0.495  0.509  0.494  1.0
  Ti  Ti3  1  0.509  0.495  0.994  1.0
  Si  Si4  1  0.173  0.827  0.760  1.0
  Si  Si5  1  0.827  0.173  0.260  1.0
  O  O6  1  0.395  0.827  0.884  1.0
  O  O7  1  0.173  0.606  0.637  1.0
  O  O8  1  0.606  0.173  0.137  1.0
  O  O9  1  0.827  0.395  0.384  1.0
  O  O10  1  0.774  0.870  0.422  1.0
  O  O11  1  0.129  0.229  0.100  1.0
  O  O12  1  0.229  0.129  0.600  1.0
  O  O13  1  0.870  0.774  0.922  1.0
  O  O14  1  0.413  0.592  0.261  1.0
  O  O15  1  0.592  0.413  0.761  1.0
[/CIF]
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