The crystal structure described by MgTiPO5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. 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 Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are three 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 P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one P(1) atom. In the third O site, O(3) 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_MgTiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   5.328
_cell_length_c   7.063
_cell_angle_alpha   76.167
_cell_angle_beta   76.167
_cell_angle_gamma   102.118
_symmetry_Int_Tables_number   1
_cell_volume   181.302
_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  0.167  0.750  1.0
  Mg  Mg1  1  0.167  0.833  0.250  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  P  P4  1  0.168  0.832  0.750  1.0
  P  P5  1  0.832  0.168  0.250  1.0
  O  O6  1  0.384  0.833  0.860  1.0
  O  O7  1  0.167  0.616  0.640  1.0
  O  O8  1  0.616  0.167  0.140  1.0
  O  O9  1  0.833  0.384  0.360  1.0
  O  O10  1  0.794  0.878  0.404  1.0
  O  O11  1  0.122  0.206  0.096  1.0
  O  O12  1  0.206  0.122  0.596  1.0
  O  O13  1  0.878  0.794  0.904  1.0
  O  O14  1  0.412  0.588  0.250  1.0
  O  O15  1  0.588  0.412  0.750  1.0
[/CIF]
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The crystal structure described by MgTiPO5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), and four equivalent O(1) atoms. 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 Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are three 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 P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ti(1), and one P(1) atom. In the third O site, O(3) 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_MgTiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   5.328
_cell_length_c   7.063
_cell_angle_alpha   76.167
_cell_angle_beta   76.167
_cell_angle_gamma   102.118
_symmetry_Int_Tables_number   1
_cell_volume   181.302
_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  0.167  0.750  1.0
  Mg  Mg1  1  0.167  0.833  0.250  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  P  P4  1  0.168  0.832  0.750  1.0
  P  P5  1  0.832  0.168  0.250  1.0
  O  O6  1  0.384  0.833  0.860  1.0
  O  O7  1  0.167  0.616  0.640  1.0
  O  O8  1  0.616  0.167  0.140  1.0
  O  O9  1  0.833  0.384  0.360  1.0
  O  O10  1  0.794  0.878  0.404  1.0
  O  O11  1  0.122  0.206  0.096  1.0
  O  O12  1  0.206  0.122  0.596  1.0
  O  O13  1  0.878  0.794  0.904  1.0
  O  O14  1  0.412  0.588  0.250  1.0
  O  O15  1  0.588  0.412  0.750  1.0
[/CIF]
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