The compound described by MgTi2(PO5)2 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_MgTi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.470
_cell_length_b   7.433
_cell_length_c   7.448
_cell_angle_alpha   60.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.179
_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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.279  0.267  0.706  1.0
  Ti  Ti3  1  0.721  0.733  0.294  1.0
  Ti  Ti4  1  0.221  0.267  0.206  1.0
  Ti  Ti5  1  0.779  0.733  0.794  1.0
  P  P6  1  0.380  0.755  0.994  1.0
  P  P7  1  0.120  0.755  0.494  1.0
  P  P8  1  0.620  0.245  0.006  1.0
  P  P9  1  0.880  0.245  0.506  1.0
  O  O10  1  0.767  0.443  0.428  1.0
  O  O11  1  0.250  0.941  0.414  1.0
  O  O12  1  0.250  0.941  0.914  1.0
  O  O13  1  0.493  0.739  0.175  1.0
  O  O14  1  0.733  0.443  0.928  1.0
  O  O15  1  0.504  0.786  0.814  1.0
  O  O16  1  0.750  0.059  0.086  1.0
  O  O17  1  0.496  0.214  0.186  1.0
  O  O18  1  0.342  0.231  0.500  1.0
  O  O19  1  0.158  0.231  0.000  1.0
  O  O20  1  0.004  0.214  0.686  1.0
  O  O21  1  0.007  0.739  0.675  1.0
  O  O22  1  0.658  0.769  0.500  1.0
  O  O23  1  0.507  0.261  0.825  1.0
  O  O24  1  0.233  0.557  0.572  1.0
  O  O25  1  0.842  0.769  1.000  1.0
  O  O26  1  0.996  0.786  0.314  1.0
  O  O27  1  0.267  0.557  0.072  1.0
  O  O28  1  0.750  0.059  0.586  1.0
  O  O29  1  0.993  0.261  0.325  1.0
[/CIF]
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The compound described by MgTi2(PO5)2 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_MgTi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.470
_cell_length_b   7.433
_cell_length_c   7.448
_cell_angle_alpha   60.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.179
_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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.279  0.267  0.706  1.0
  Ti  Ti3  1  0.721  0.733  0.294  1.0
  Ti  Ti4  1  0.221  0.267  0.206  1.0
  Ti  Ti5  1  0.779  0.733  0.794  1.0
  P  P6  1  0.380  0.755  0.994  1.0
  P  P7  1  0.120  0.755  0.494  1.0
  P  P8  1  0.620  0.245  0.006  1.0
  P  P9  1  0.880  0.245  0.506  1.0
  O  O10  1  0.767  0.443  0.428  1.0
  O  O11  1  0.250  0.941  0.414  1.0
  O  O12  1  0.250  0.941  0.914  1.0
  O  O13  1  0.493  0.739  0.175  1.0
  O  O14  1  0.733  0.443  0.928  1.0
  O  O15  1  0.504  0.786  0.814  1.0
  O  O16  1  0.750  0.059  0.086  1.0
  O  O17  1  0.496  0.214  0.186  1.0
  O  O18  1  0.342  0.231  0.500  1.0
  O  O19  1  0.158  0.231  0.000  1.0
  O  O20  1  0.004  0.214  0.686  1.0
  O  O21  1  0.007  0.739  0.675  1.0
  O  O22  1  0.658  0.769  0.500  1.0
  O  O23  1  0.507  0.261  0.825  1.0
  O  O24  1  0.233  0.557  0.572  1.0
  O  O25  1  0.842  0.769  1.000  1.0
  O  O26  1  0.996  0.786  0.314  1.0
  O  O27  1  0.267  0.557  0.072  1.0
  O  O28  1  0.750  0.059  0.586  1.0
  O  O29  1  0.993  0.261  0.325  1.0
[/CIF]
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